Results for:
chemical Classification: halogenated compounds

Hexanoyl Chloride

Compound Details

Synonymous names
Hexanoyl chloride
142-61-0
Caproyl chloride
n-Caproyl chloride
n-Hexanoyl chloride
Caproic acid chloride
hexanoic acid chloride
I7GE8HG3B2
hexanoylchloride
UNII-I7GE8HG3B2
caproylchloride
hexoylchlorid
Caproic chloride
EINECS 205-549-1
MFCD00000760
Hexanoyl chloride, 97%
SCHEMBL2887
Hexanoyl chloride, >=99%
CAPROYL CHLORIDE [MI]
pentanecarboxylic acid chloride
DTXSID8059718
YWGHUJQYGPDNKT-UHFFFAOYSA-
1-PENTANECARBONYL CHLORIDE
STR00510
AKOS000121248
MCULE-5446850478
H0117
Hexanoyl chloride, purum, >=98.0% (GC)
NS00041471
E78920
J-007671
Q27280544
F0001-0498
InChI=1/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3
Microorganism:

Yes

IUPAC namehexanoyl chloride
SMILESCCCCCC(=O)Cl
InchiInChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3
FormulaC6H11ClO
PubChem ID67340
Molweight134.6
LogP2.9
Atoms8
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStenotrophomonas Maltophiliaantifungal activity against Colletotrichum nymphaeaeisolated from the healthy strawberry leaf in Kamyaran, Kurdistan provinceAlijani et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno


1,1,2,2-tetrachloroethene

Mass-Spectra

Compound Details

Synonymous names
TETRACHLOROETHYLENE
Tetrachloroethene
127-18-4
Perchloroethylene
Ethene, tetrachloro-
Perc
Perchlorethylene
Tetrachlorethylene
1,1,2,2-Tetrachloroethylene
Ethylene tetrachloride
Carbon dichloride
Ankilostin
Didakene
Perclene
Tetracap
Tetraguer
Tetraleno
Tetralex
Tetropil
Perawin
Tetlen
Tetrachloraethen
PerSec
1,1,2,2-Tetrachloroethene
Carbon bichloride
PERK
Percloroetilene
Tetracloroetene
Fedal-UN
Tetrachlooretheen
Czterochloroetylen
Percosolve
Perchlor
Perklone
Tetravec
Tetroguer
Nema
Perchloraethylen, per
Perchlorethylene, per
Perclene D
Dow-per
Dilatin PT
Perchloorethyleen, per
Antisol 1
Ethylene, tetrachloro-
Perchloroethene
Antisal 1
Rcra waste number U210
Nema, veterinary
NCI-C04580
ENT 1,860
Perclene TG
UN 1897
TJ904HH8SN
DTXSID2021319
CHEBI:17300
TETRACHLOROETHYLENE-1-13C
NSC-9777
Percosolv
Caswell No. 827
C2Cl4
MFCD00000834
Percloroetilene [Italian]
Tetrachlooretheen [Dutch]
Tetrachloraethen [German]
Tetracloroetene [Italian]
Czterochloroetylen [Polish]
Tetrachloroethylene (IUPAC)
25135-99-3
CCRIS 579
HSDB 124
Perchloorethyleen, per [Dutch]
Perchloraethylen, per [German]
Perchlorethylene, per [French]
Tetrachloroethene 100 microg/mL in Methanol
NSC 9777
EINECS 204-825-9
UN1897
Tetrachloroethylene [USP]
RCRA waste no. U210
UNII-TJ904HH8SN
EPA Pesticide Chemical Code 078501
BRN 1361721
Tetrachlorathen
AI3-01860
tetrachloro-ethene
tetrachloro-ethylene
Nema (VAN)
WLN: GYGUYGG
Freon 1110
Tetrachlooretheen(DUTCH)
Tetrachloraethen(GERMAN)
Percloroetilene(ITALIAN)
Tetracloroetene(ITALIAN)
bmse000633
Czterochloroetylen(POLISH)
EC 204-825-9
1,2,2-Tetrachloroethylene
SCHEMBL23022
4-01-00-00715 (Beilstein Handbook Reference)
BIDD:ER0346
1,1,2,2-tetrachloro-ethene
Perchloorethyleen, per(DUTCH)
Perchloraethylen, per(GERMAN)
Perchlorethylene, per(FRENCH)
CHEMBL114062
DTXCID601319
TETRACHLOROETHYLENE [II]
TETRACHLOROETHYLENE [MI]
1,1,2, 2-Tetrachloroethylene
Tetrachloroethylene, >=99.5%
NSC9777
TETRACHLOROETHYLENE [HSDB]
Tetrachloroethylene, UV/IR-Grade
Ethene, 1,1,2,2-tetrachloro-
TETRACHLORETHYLENE [WHO-DD]
TETRACHLOROETHYLENE [MART.]
Tox21_201196
AKOS009031593
MCULE-3770837074
Tetrachloroethylene, analytical standard
Tetrachloroethylene, anhydrous, >=99%
NCGC00090944-01
NCGC00090944-02
NCGC00090944-03
NCGC00258748-01
CAS-127-18-4
InChI=1/C2Cl4/c3-1(4)2(5)
Tetrachloroethylene [UN1897] [Poison]
Tetrachloroethylene, for HPLC, >=99.9%
Tetrachloroethylene, ReagentPlus(R), 99%
DB-041854
Tetrachloroethylene, for synthesis, 99.0%
NS00004674
S0641
Tetrachloroethylene, ACS reagent, >=99.0%
EN300-19890
Tetrachloroethene 1000 microg/mL in Methanol
Tetrachloroethene 5000 microg/mL in Methanol
C06789
F 1110
1,1,2,2-Tetrachloroethylene (ACD/Name 4.0)
Tetrachloroethylene, SAJ first grade, >=98.0%
A805656
Q410772
Tetrachloroethylene, SAJ special grade, >=99.0%
J-524851
Tetrachloroethylene, UV HPLC spectroscopic, 99.9%
BRD-K68386748-001-01-2
TETRACHLOROETHYLENE (PERCHLOROETHYLENE) [IARC]
F0001-0391
Tetrachloroethylene, Ultrapure, Spectrophotometric Grade
Density Standard 1623 kg/m3, H&D Fitzgerald Ltd. Quality
Microorganism:

Yes

IUPAC name1,1,2,2-tetrachloroethene
SMILESC(=C(Cl)Cl)(Cl)Cl
InchiInChI=1S/C2Cl4/c3-1(4)2(5)6
FormulaC2Cl4
PubChem ID31373
Molweight165.8
LogP3.4
Atoms6
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID17300
Supernatural-IDSN0059240

mVOC Specific Details

Boiling Point
DegreeReference
121.2 °C peer reviewed
Volatilization
The Henry's Law constant for tetrachloroethylene is 0.0177 atm-cu m/mole(1). This Henry's Law constant indicates that tetrachloroethylene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). The volatilization half-life of tetrachloroethylene was reported as 3.2 minutes in laboratory experiments using distilled water(3). Tetrachloroethylene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Tetrachloroethylene is expected to volatilize from dry soil surfaces based on a vapor pressure of 18.5 mm Hg at 25 deg C(4). Volatilization half-lives in the range of 1.2-5.4 hrs were measured for tetrachloroethylene from a sandy loam soil surface and volatilization half-lives of 1.9-5.2 hrs were measured from an organic topsoil(5).
Literature: (1) Gossett JM; Environ Sci Technol 21: 202-206 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chiou CT et al; Environ Int 3: 231-4 (1980) (4) Riddick JA et al; Organic Solvents. 4th ed., New York, NY: Wiley Interscience (1986) (5) Zytner RG et al; pp. 101-8 in 43rd Purdue Indust Waste Conf (1989)
Soil Adsorption
The Koc value of tetrachloroethylene in a silt loam was measured as 210(1) and the Koc in a Lincoln fine sandy soil was 200(2). An average Koc of 237 was calculated for tetrachloroethylene in 6 soils (acid peat, acid humic, calcareous humic, iron-oxide rich subsurface soil, clay subsurface soil, and sandy subsurface soil)(3). According to a classification scheme(4) these Koc data suggest that tetrachloroethylene is expected to have moderate mobility in soil(SRC). Using an Oberlausitz lignite (11.1% moisture content, 53.5% carbon, 0.6% nitrogen) and a Pahokee peat soil (10.2% moisture content, 46.1% carbon, 3.3% nitrogen) log Freundlich constants of 2.76 and 2.13 were measured(5).
Literature: (1) Choiu CT et al; Science 206: 831-2 (1979) (2) Wilson JT et al; Environ Qual 10: 501-506 (1981) (3) Friesel P et al; Fresenius Z Anal Chem 319: 160-64 (1984) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Endo S et al; Environ Sci Technol 42: 5897-5903 (2008)
Vapor Pressure
PressureReference
18.5 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 522
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno


3-chlorodecane

Compound Details

Synonymous names
3-CHLORODECANE
Decane, 3-chloro-
1002-11-5
4BFU2O835U
UNII-4BFU2O835U
3-chloro-decane
SCHEMBL3688966
(+/-)-3-CHLORODECANE
DTXSID90905252
CHEBI:229401
SMVZPOXWOUHGQI-UHFFFAOYSA-N
AKOS012767493
Q27259376
Microorganism:

Yes

IUPAC name3-chlorodecane
SMILESCCCCCCCC(CC)Cl
InchiInChI=1S/C10H21Cl/c1-3-5-6-7-8-9-10(11)4-2/h10H,3-9H2,1-2H3
FormulaC10H21Cl
PubChem ID13844
Molweight176.72
LogP5.2
Atoms11
Bonds7
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID229401

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Chloro(iodo)methane

Mass-Spectra

Compound Details

Synonymous names
CHLOROIODOMETHANE
593-71-5
chloro(iodo)methane
iodochloromethane
Methane, chloroiodo-
Methylene chloroiodide
chloro-iodomethane
X7AF9WG7CX
MFCD00001078
Chloroiodomethane; Chloromethyl iodide
Chloromethyl iodide
Chloro-iodo-methane
chloroiodo-methane
EINECS 209-804-8
ClCH2I
ICH2Cl
Chloroiodomethane, 97%
UNII-X7AF9WG7CX
SCHEMBL35847
PJGJQVRXEUVAFT-UHFFFAOYSA-
AMY2690
DTXSID50208034
CHEBI:218584
Chloroiodomethane stabilized over Cu
c1179
AKOS015850790
InChI=1/CH2ClI/c2-1-3/h1H2
BP-10639
DB-053375
CS-0015110
NS00080258
D78022
EN300-101035
A832287
Q421730
F0001-1556
Microorganism:

Yes

IUPAC namechloro(iodo)methane
SMILESC(Cl)I
InchiInChI=1S/CH2ClI/c2-1-3/h1H2
FormulaCH2ClI
PubChem ID11644
Molweight176.38
LogP1.6
Atoms3
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID218584
Supernatural-IDSN0286910

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaRoseovarius Sp.n/aNASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaRoseovarius Sp.n/an/ano


1-chloropentane

Compound Details

Synonymous names
1-CHLOROPENTANE
543-59-9
Pentyl chloride
n-Amyl chloride
Pentane, 1-chloro-
Amyl chloride
n-Pentyl chloride
Pentane, chloro-
n-Butylcarbonyl chloride
1-Chloro-pentane
29656-63-1
0EG9MSD3NK
NSC-7898
UNII-0EG9MSD3NK
HSDB 1071
1-chloranylpentane
NSC 7898
EINECS 208-846-4
AI3-24334
1-Chloropentane, 99%
AMYL CHLORIDE [MI]
SCHEMBL3164
WLN: G5
CHEMBL348039
1-CHLOROPENTANE [HSDB]
DTXSID40870603
NSC7898
MFCD00001015
STL280309
AKOS009158473
MCULE-4412759460
UN 1107
LS-13083
DB-052545
NS00043234
EN300-176712
A830122
Q161610
J-504535
InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H
7CL
Microorganism:

Yes

IUPAC name1-chloropentane
SMILESCCCCCCl
InchiInChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3
FormulaC5H11Cl
PubChem ID10977
Molweight106.59
LogP2.6
Atoms6
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides

mVOC Specific Details

Boiling Point
DegreeReference
107.9 °C peer reviewed
Volatilization
The Henry's Law constant for n-amyl chloride is 2.38X10-2 atm-cu m/mole(1). This Henry's Law constant indicates that n-amyl chloride is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). n-Amyl chloride's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Amyl chloride is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 32.9 mm Hg(3).
Soil Adsorption
The Koc of n-amyl chloride is estimated as 240(SRC), using a log Kow of 2.73(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-amyl chloride is expected to have moderate mobility in soil(SRC).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
ProkaryotaBacillus LicheniformisNAMülner et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPaenibacillus PolymyxaNA mediaHS-SPME/GC-MSno
ProkaryotaBacillus Licheniformisnutrient agarHS-SPME/GC-MSno


1-chlorobutane

Compound Details

Synonymous names
1-Chlorobutane
109-69-3
Butyl chloride
N-BUTYL CHLORIDE
Butane, 1-chloro-
Chlorure de butyle
NBC wormer
N-Propylcarbinyl chloride
Sure Shot
chlorobutane
n-Chlorobutane
NCI-C06155
NSC 8419
CCRIS 1389
1-CHLORO-BUTANE
HSDB 4167
UNII-ZP7R667SGD
EINECS 203-696-6
ZP7R667SGD
BRN 1730909
BUTYLCHORIDE
DTXSID8020206
AI3-15309
NSC-8419
MFCD00001009
Butane, chloro-
DTXCID00206
EC 203-696-6
4-01-00-00246 (Beilstein Handbook Reference)
NCGC00091059-01
1-chlorbutane
Chlorobutane, 1-
Chlorure de butyle [French]
CAS-109-69-3
Butyl chloride [NF]
n-butylchloride
n-chlorbutane
chloro-n-butane
Butane,chloro-
25154-42-1
n-butyl-chloride
1-chloranylbutane
chloromethylpropane
NBC Kaps Wormer
n-BuCl
CHLOROBUTANES
normal butyl chloride
n-C4H9Cl
Happy Jack Worm Capsules
1-Chlorobutane, HPLC Grade
WLN: G4
BUTYL CHLORIDE [HSDB]
CHEMBL47259
N-BUTYL CHLORIDE [MI]
1-Chlorobutane, p.a., 99%
NSC8419
Tox21_111072
Tox21_200865
1-Chlorobutane, anhydrous, 99.5%
BBL012221
STL163562
AKOS000118759
N-BUTYL CHLORIDE [GREEN BOOK]
DB11534
MCULE-5329900290
1-Chlorobutane, ReagentPlus(R), 99%
1-Chlorobutane, for HPLC, >=99.8%
NCGC00091059-02
NCGC00258419-01
1-Chlorobutane, HPLC grade, >=99.5%
1-Chlorobutane, purum, >=99.0% (GC)
NS00007880
EN300-19284
for HPLC, inverted exclamation markY99.5%
n-Chlorobutane [UN1127] [Flammable liquid]
A802074
Q161608
InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H
J-002316
J-504525
F0001-0200
1-Chlorobutane, biotech. grade, for protein sequence analysis, >=99.8%
Microorganism:

Yes

IUPAC name1-chlorobutane
SMILESCCCCCl
InchiInChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
FormulaC4H9Cl
PubChem ID8005
Molweight92.57
LogP2.6
Atoms5
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides

mVOC Specific Details

Boiling Point
DegreeReference
78.5 °C peer reviewed
Volatilization
Based on a Henry's Law constant of 0.0167 atm-cu m/mol(1), the volatilization of n-butyl chloride from a model river 1 m deep, flowing at 1 m/sec with a 3 m/sec wind is 2.9 hr(2). The volatilization half-life from a model pond is 34 hr(3). Due to its high vapor pressure and Henry's Law constant and low adsorptivity to soil, n-butyl chloride should volatilize rapidly from dry and moist soils(SRC).
Soil Adsorption
Using the water solubility for n-butyl chloride, 1100 mg/l(1), the Koc can be estimated to be 93 and 102 using two recommended regression equations(2,SRC). These estimates indicate that n-butyl chloride will have high mobility in soil(3).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus AmyloliquefaciensLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus AmyloliquefaciensNAMülner et al. 2020
ProkaryotaBacillus PumilusNAMülner et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Amyloliquefaciensnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Pumilusnutrient agarHS-SPME/GC-MSno


1-chloro-3-methylbutane

Compound Details

Synonymous names
1-CHLORO-3-METHYLBUTANE
Isoamyl chloride
107-84-6
Butane, 1-chloro-3-methyl-
3-Methylbutyl chloride
Isopentyl chloride
4-Chloro-2-methylbutane
1-Chloro-3,3-dimethylpropane
87D3ZL9F7A
NSC-6528
MFCD00013693
isoamylchlorid
UNII-87D3ZL9F7A
NSC 6528
EINECS 203-525-5
Butane,1-chloro-3-methyl-
ISOAMYL CHLORIDE [MI]
SCHEMBL352000
SCHEMBL9258038
DTXSID2059354
NSC6528
STL280307
AKOS000262238
MCULE-9017922949
DB-040789
NS00023480
EN300-19877
D89213
Q27269816
InChI=1/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H
Microorganism:

Yes

IUPAC name1-chloro-3-methylbutane
SMILESCC(C)CCCl
InchiInChI=1S/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
FormulaC5H11Cl
PubChem ID7893
Molweight106.59
LogP2.5
Atoms6
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


1,1,2,2-tetrachloroethane

Compound Details

Synonymous names
1,1,2,2-TETRACHLOROETHANE
79-34-5
s-Tetrachloroethane
Acetylene tetrachloride
Ethane, 1,1,2,2-tetrachloro-
sym-Tetrachloroethane
Bonoform
Cellon
Tetrachlorethane
Westron
1,1,2,2-Tetrachlorethane
1,1,2,2-Tetrachloraethan
1,1-Dichloro-2,2-dichloroethane
Tetrachlorure d'acetylene
RCRA waste number U209
NCI-C03554
Dichloro-2,2-dichloroethane
Tetrachloroethane [ISO]
Tetrachloroethane, 1,1,2,2-
1,1,2,2-Tetracloroetano
1,1,2,2-Czterochloroetan
NSC 60912
1,1,2,2-Tetrachloorethaan
1,1,2,2-Tetrachloro-Ethane
1L6BI049XV
DTXSID7021318
CHEBI:36026
NSC-60912
TCE (ambiguous)
Caswell No. 826
Acetosol
Tetrachloroethane (VAN)
CCRIS 578
HSDB 123
Tetrachlorure d'acetylene [French]
EINECS 201-197-8
1,1,2,2-Czterochloroetan [Polish]
1,1,2,2-Tetrachloorethaan [Dutch]
1,1,2,2-Tetrachloraethan [German]
1,1,2,2-Tetrachlorethane [French]
1,1,2,2-Tetracloroetano [Italian]
RCRA waste no. U209
EPA Pesticide Chemical Code 078601
BRN 0969206
UNII-1L6BI049XV
AI3-04597
sym-tetrachlorethane
CHCl2CHCl2
WLN: GYGYGG
R 130 (refrigerant)
1,2,2-Tetracloroetano
1,2,2-Czterochloroetan
1,2,2-Tetrachloraethan
1,2,2-Tetrachlorethane
1,2,2-Tetrachloorethaan
1,2,2-Tetrachloroethane
SCHEMBL2564
(CHCl2)2
Ethane,1,2,2-tetrachloro-
4-01-00-00144 (Beilstein Handbook Reference)
CHEMBL47258
TETRACHLOROETHANE [MI]
1,1,2,2,-tetrachloroethane
1,1,2,2-tetra chloroethane
DTXCID201318
TETRACHLOROETHANE [HSDB]
NSC60912
1,1,2,2-tetrakis(chloranyl)ethane
Tox21_200074
MFCD00000848
AKOS009029114
ETHANE,1,1,2,2-TETRACHLORO
MCULE-4029260741
UN 1702
1,1,2,2-TCE
CAS-79-34-5
NCGC00091543-01
NCGC00091543-02
NCGC00257628-01
1,1,2,2-TETRACHLOROETHANE [IARC]
NS00010827
S0654
T0063
EN300-19275
C19534
1,1,2,2-Tetrachloroethane, analytical standard
1,1,2,2-Tetrachloroethane, reagent grade, 97%
A839654
Q161275
InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2
J-503708
1 pound not1 pound not2 pound not2-tetrachloroethane
1,1,2,2-Tetrachloroethane, reagent grade, >=98.0%
1,1,2,2-Tetrachloroethane 100 microg/mL in Methanol
F0001-2074
1,1,2,2-Tetrachloroethane, JIS special grade, >=97.0%
Microorganism:

Yes

IUPAC name1,1,2,2-tetrachloroethane
SMILESC(C(Cl)Cl)(Cl)Cl
InchiInChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
FormulaC2H2Cl4
PubChem ID6591
Molweight167.8
LogP2.4
Atoms6
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID36026
Supernatural-IDSN0311492

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANABoots et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusMueller–HintonTD/GC-MSno


Dichloromethane

Compound Details

Synonymous names
DICHLOROMETHANE
Methylene chloride
75-09-2
Methylene dichloride
Methane, dichloro-
Methylene bichloride
Methane dichloride
Solaesthin
Solmethine
Narkotil
Freon 30
Aerothene MM
Metylenu chlorek
Chlorure de methylene
Dichlormethan
Metaclen
Soleana VDA
Khladon 30
CH2Cl2
F 30 (chlorocarbon)
Methylenum chloratum
R30 (refrigerant)
RCRA waste number U080
Caswell No. 568
dichloro-methane
NCI-C50102
R 30
HCC 30
Chloride, Methylene
Bichloride, Methylene
Dichloride, Methylene
HSDB 66
CCRIS 392
dichlormethane
Methoklone
Methylenchlorid
Salesthin
NSC 406122
UN 1593
dichloro methane
Chlorodorm D
F 30
EINECS 200-838-9
UNII-588X2YUY0A
EPA Pesticide Chemical Code 042004
BRN 1730800
588X2YUY0A
DTXSID0020868
CHEBI:15767
AI3-01773
Methylene chloride [NF]
NSC-406122
Dichloromethane, HPLC Grade
DTXCID40868
EC 200-838-9
4-01-00-00035 (Beilstein Handbook Reference)
MFCD00000881
NSC406122
Methylene chloride (NF)
DICHLOROMETHANE (IARC)
DICHLOROMETHANE [IARC]
DICHLOROMETHANE (MART.)
DICHLOROMETHANE [MART.]
METHYLENE CHLORIDE (II)
METHYLENE CHLORIDE [II]
Metylenu chlorek [Polish]
METHYLENE CHLORIDE (EP MONOGRAPH)
METHYLENE CHLORIDE [EP MONOGRAPH]
Methylene chloride; Dichloromethane; DCM
MFCD00000882
Chlorure de methylene [French]
Dichloromethane (Methylene Chloride)
UN1593
DICHLOROMETHANE, NF
RCRA waste no. U080
DICHLOROMETHANE, ACS
dichioromethane
dichlormetane
dichloromeihane
dichlorometan
dichlorometane
dichloromethan
dichoromethane
dicloromethane
methylenchoride
metylenchloride
Aerothene
Driverit
Nevolin
dichlor-methane
dichlorometliane
dichlorornethane
dicliloromethane
methylenchloride
methylenechlorid
methYIenechlorid
di-chloromethane
dichloromethane-
methlyenechloride
methylenechloride
methlene chloride
methyene chloride
methylen chloride
methylene chlorie
methylene cloride
metylene chloride
Methylene choride
mehtylene chloride
methlyene chloride
methylene,chloride
methylene-chloride
dichloro -methane
dichloro- methane
methylenedichloride
Distillex DS3
Dichloromethane, ACS reagent, >=99.5%, contains 40-150 ppm amylene as stabilizer
M-clean D
methyl ene chloride
MeCl2
DCM,SP Grade
methylene di chloride
N,N-methylenechloride
dichloromethane radical
Methylene chloride ACS
Cl2CH2
H2CCl2
Dichloromethane, anhydrous
Dichloromethane, for HPLC
NCIMech_000221
WLN: G1G
Dichloromethane (DOT:OSHA)
Dichloromethane, >=99.9%
CHEMBL45967
R 30 (REFRIGERANT)
Dichloromethane, AR, >=99%
Dichloromethane (Peptide Grade)
METHYLENE CHLORIDE [MI]
METHYLENE CHLORIDE [FCC]
DTXSID20188293
DTXSID60166893
METHYLENE CHLORIDE [HSDB]
Dichloromethane, LR, >=99.5%
Dichloromethane, purification grade
dichloromethane; methylene chloride
METHYLENE CHLORIDE [VANDF]
Dichloromethane(Methylene Chloride)
Dichloromethane, analytical standard
Dichloromethane, Environmental Grade
METHYLENE CHLORIDE [USP-RS]
Tox21_202526
STL264204
AKOS009031498
InChI=1/CH2Cl2/c2-1-3/h1H
Dichloromethane [UN1593] [Poison]
Dichloromethane, ACS reagent, 99.5%
MCULE-1114735075
CAS-75-09-2
Dichloromethane, for HPLC, >=99.7%
Dichloromethane, Spectrophotometric Grade
NCGC00091504-01
NCGC00260075-01
Dichloromethane, Guaranteed Reagent Grade
SY010434
Dichloromethane 100 microg/mL in Methanol
Dichloromethane, suitable for PCB analysis
DESFLURANE IMPURITY E [EP IMPURITY]
Dichloromethane 1000 microg/mL in Methanol
D0529
D3478
M0629
NS00004151
Dichloromethane, 99%, stabilized with ethanol
Dichloromethane, for HPLC, >=99.8% (GC)
Dichloromethane, SAJ first grade, >=99.0%
Dichloromethane, Selectophore(TM), >=99.5%
C02271
D02330
Dichloromethane, analytical standard, stabilized
Dichloromethane, JIS special grade, >=99.0%
L023970
Q421748
Q425210
J-610006
Dichloromethane, 99%, stab. with ca. 50ppm amylene
Methylene Chloride HPLC grade Stabilized with Amylene
Dichloromethane, glass distilled HRGC/HPLC trace grade
Dichloromethane, TLC high-purity grade, >=99.8% (GC)
Dichloromethane HPLC, UV/IR, min. 99.8%, isocratic grade
Dichloromethane, special, 99.9%, contains 40-60 ppm Amylene
Dichloromethane, for HPLC, >=99.8%, contains amylene as stabilizer
Dichloromethane, Selectophore(TM), >=99.5% (GC), inhibitor-free
Dichloromethane, technical grade, 95%, contains 40-60 ppm Amylene
Methylene chloride, European Pharmacopoeia (EP) Reference Standard
Dichloromethane, puriss. p.a., ACS reagent, reag. ISO, >=99.9% (GC)
Dichloromethane, UV HPLC spectroscopic, 99.9%, contains 40-60 ppm Amylene
Dichloromethane, ACS reagent, >=99.5%, contains 50 ppm amylene as stabilizer
Dichloromethane, anhydrous, >=99.8%, contains 40-150 ppm amylene as stabilizer
Dichloromethane, anhydrous, contains 40-150 ppm amylene as stabilizer, ZerO2(TM), >=99.8%
Dichloromethane, biotech. grade, 99.9%, contains 40-150 ppm amylene as stabilizer
Dichloromethane, contains 40-150 ppm amylene as stabilizer, ACS reagent, >=99.5%
Dichloromethane, for HPLC, >=99.9%, contains 40-150 ppm amylene as stabilizer
Dichloromethane, puriss., meets analytical specification of Ph.??Eur., NF, >=99% (GC)
Methylene Chloride, Pharmaceutical Secondary Standard; Certified Reference Material
Dichloromethane, >=99.9%, capillary GC grade, suitable for environmental analysis, contains amylene as stabilizer
Dichloromethane, ACS spectrophotometric grade, >=99.5%, contains 50-150 ppm amylene as stabilizer
Dichloromethane, Laboratory Reagent, >=99.9% (without stabilizer, GC), contains 0.1-0.4% ethanol as stabilizer
Dichloromethane, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%, contains 40-60 ppm Amylene
Dichloromethane, puriss. p.a., ACS reagent, reag. ISO, dried, >=99.8% (GC), <=0.001% water
M.C
Residual Solvent Class 2 - Methylene chloride, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC namedichloromethane
SMILESC(Cl)Cl
InchiInChI=1S/CH2Cl2/c2-1-3/h1H2
FormulaCH2Cl2
PubChem ID6344
Molweight84.93
LogP1.5
Atoms3
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID15767
Supernatural-IDSN0454749

mVOC Specific Details

Boiling Point
DegreeReference
39.75 °C peer reviewed
Volatilization
The Henry's Law constant for dichloromethane is 3.25X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dichloromethane is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.7 days(SRC). Half-lives for the evaporation from water of 3-5.6 hours have been determined at moderate mixing conditions(4). When released into an estuarine bay, all the chemical dissipated within 4 km of the release point in the spring and within 8 km in the winter under ice(5). Dichloromethane's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Dichloromethane is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 435 mm Hg at 25 °C(3).
Soil Adsorption
Dichloromethane has reported experimentally derived Koc values of 28(1), 36(2), 48 and 8(3). According to a classification scheme(4), these Koc values suggest that dichloromethane is expected to have very high mobility in soil. Dichloromethane is adsorbed strongly to peat moss, less strongly to clay, only slightly to dolomite limestone, and not at all to sand(5).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Cereuspromote fungal hypocrellin A production in Shiraia sp. S9isolate and deposite at the China General Microbiological Culture Collection Center (CGMCC)Xu et al. 2022
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus CereusLB agarHS-SPME/GC-MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


Chloroform

Mass-Spectra

Compound Details

Synonymous names
CHLOROFORM
Trichloromethane
67-66-3
Trichlormethan
Formyl trichloride
Trichloroform
Methane, trichloro-
Methenyl trichloride
Chloroforme
Methyl trichloride
Methane trichloride
CHCl3
R 20 (Refrigerant)
Triclorometano
Cloroformio
Trichloormethaan
Freon 20
1,1,1-Trichloromethane
Methenyl chloride
RCRA waste number U044
NCI-C02686
Chloroformum
Caswell No. 192
Chloroform bp
Methylidyne trichloride
HSDB 56
Refrigerant R20
CCRIS 137
NSC 77361
trichloro-methane
Hcc 20
R 20
EINECS 200-663-8
NSC-77361
EPA Pesticide Chemical Code 020701
UNII-7V31YC746X
BRN 1731042
DTXSID1020306
CHEBI:35255
AI3-24207
7V31YC746X
Chloroform [UN1888] [Poison]
chloroformium pro narcosi
DTXCID10306
EC 200-663-8
4-01-00-00042 (Beilstein Handbook Reference)
NSC77361
NCGC00090794-01
chloroform CHCl3
CHLOROFORM (II)
CHLOROFORM [II]
Chloroform, HPLC Grade
CHLOROFORM (IARC)
CHLOROFORM [IARC]
CHLOROFORM (MART.)
CHLOROFORM [MART.]
CHLOROFORM (USP-RS)
CHLOROFORM [USP-RS]
Chloroform, analytical standard
Chloroforme [French]
Cloroformio [Italian]
Trichlormethan [Czech]
Chloroform [NF XVII]
Trichloormethaan [Dutch]
Triclorometano [Italian]
MFCD00000826
CAS-67-66-3
Chloroform [NF]
CHLOROBUTANOL IMPURITY A (EP IMPURITY)
CHLOROBUTANOL IMPURITY A [EP IMPURITY]
CHLOROFORM, ACS
CHLOROFORMWith Amylene
CHLOROFORMWith Ethanol
UN1888
RCRA waste no. U044
chlorform
chloroforrn
cloroform
trichlormethane
chloro form
chloro-form
Chloroform-
Chloroform, for HPLC, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
trichloro- methane
methane trichloride
tris(chloranyl)methane
CCl3H
HCCl3
Chloroform, for HPLC
Trichloromethane, 9CI
CHLOROFORM [MI]
Chloroform, ethanol-free
Trichlormethan/Chloroform
WLN: GYGG
CHLOROFORM [HSDB]
CHLOROFORM [INCI]
CHLOROFORM [VANDF]
CHLOROFORMUM [HPUS]
R 20(REFRIGERANT)
CHLOROFORM [WHO-DD]
Pesticide Code: 020701
CHEMBL44618
Chloroform, p.a., 99.8%
GTPL2503
NCI-CO2686
CHLOROFORM [GREEN BOOK]
DTXSID10953654
R 20 (VAN)
Chloroform with Amylene HPLC grade
Chloroform, Spectrophotometric Grade
Chloroform (stabilized with ethanol)
Tox21_111024
Tox21_202494
Chloroform, for HPLC, >=99.5%
Chloroform, for HPLC, >=99.8%
AKOS000269026
Chloroform 100 microg/mL in Methanol
DB11387
InChI=1/CHCl3/c2-1(3)4/h1
MCULE-5607930311
UN 1888
Chloroform 5000 microg/mL in Methanol
Chloroform, purification grade, >=99%
NCGC00090794-02
NCGC00260043-01
F 20
R-20
Chloroform (Stabilized with ~1% Ethanol)
Trichloromethane 10 microg/mL in Methanol
Chloroform, JIS special grade, >=99.0%
Trichloromethane 100 microg/mL in Methanol
C0819
NS00007346
Trichloromethane 5000 microg/mL in Methanol
Chloroform, HPLC grade stabilized with ethanol
Chloroform (stabilized with 2-Methyl-2-butene)
Chloroform, SAJ super special grade, >=99.0%
A835850
L023971
Q172275
BRD-K88785477-001-01-8
Chloroform (Anhydrous) Contains Amylenes as stabilizer
Chloroform, for HPLC, >=99.8%, amylene stabilized
Chloroform, 99.8%, ACS Reagent stabilized with Ethanol
Chloroform, technical, amylene stabilized, >=99% (GC)
F0001-1775
Chloroform, technical grade, 95%, contains 50 ppm Amylene
Chloroform, anhydrous, contains amylenes as stabilizer, >=99%
Chloroform, for HPLC, >=99.8% (chloroform + ethanol, GC)
Chloroform stabilized with 50-200 ppm Amylene ACS Reagent Grade
Chloroform, >=99%, PCR Reagent, contains amylenes as stabilizer
Chloroform, ACS reagent, >=99.8%, contains amylenes as stabilizer
Chloroform, AR, contains 1-2% ethanol as stabilizer, >=99.5%
Chloroform, AR, contains 100 ppm amylene as stabilizer, >=99.5%
Chloroform, contains 100-200 ppm amylenes as stabilizer, >=99.5%
Chloroform, contains amylenes as stabilizer, ACS reagent, >=99.8%
Chloroform, contains ethanol as stabilizer, ACS reagent, >=99.8%
Chloroform, LR, contains 100 ppm amylene as stabilizer, >=99%
Chloroform, p.a., ACS reagent, 99.8%, contains 0.005% Amylene
Chloroform, SAJ first grade, >=99.0%, contains 0.4-0.8% ethanol
Chloroform, UV HPLC spectroscopic, 99.9%, contains 50 ppm Amylene
Chloroform, ACS reagent, Reag. Ph. Eur., contains ethanol as stabilizer
Chloroform, anhydrous, >=99%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, Pharmaceutical Secondary Standard; Certified Reference Material
Chloroform, puriss. p.a., reag. ISO, reag. Ph. Eur., 99.0-99.4% (GC)
Chloroform, UV HPLC spectroscopic, 99.0%, contains 0.6-1.0% Ethanol
Chloroform, ACS reagent, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, ACS spectrophotometric grade, >=99.8%, contains amylenes as stabilizer
Chloroform, biotech. grade, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, p.a., ACS reagent, reag. ISO, 99.8%, contains 50 ppm Amylene
Chloroform, puriss. p.a., ACS reagent, >=99.8% (chloroform + ethanol, GC)
Chloroform, ReagentPlus(R), >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Residual Solvent Class 2 - Chloroform, United States Pharmacopeia (USP) Reference Standard
Chloroform, ACS spectrophotometric grade, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, contains ethanol as stabilizer, meets analytical specification of DAB9, BP, 99-99.4% (GC)
Residual Solvent - Chloroform, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namechloroform
SMILESC(Cl)(Cl)Cl
InchiInChI=1S/CHCl3/c2-1(3)4/h1H
FormulaCHCl3
PubChem ID6212
Molweight119.37
LogP2.3
Atoms4
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds chlorides
CHEBI-ID35255
Supernatural-IDSN0123153

mVOC Specific Details

Boiling Point
DegreeReference
61.12 °C peer reviewed
Volatilization
The Henry's Law constant for chloroform is 3.67X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that chloroform is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.4 days(SRC). Three laboratory studies of the evaporation of chloroform from water gave half-lives of 3-5.6 hrs with moderate mixing conditions(3-5). Chloroform volatilization constants were estimated in chilled (4 deg C) and boiled (100 deg C) water to be 0.88/hour and 1.50/hour, respectively(6). Estimated volatilization constants in experiments at 25 and 30 deg C ranged from 0.055/hour to 0.411/hour depending on the width and liquid level in the glass(6). Chloroform's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Chloroform is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 197 mm Hg(7).
Literature: (1) Gossett JM; Environ Sci Tech 21: 202-6 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Smith JH et al; Environ Sci Technol 14: 190-6 (1980) (4) Rathbun RE, Tai DY; Water Res 15: 243-50 (1981) (5) Robert PV, Dandliker PG; Environ Sci Technol 17: 484-9 (1983) (6) Batterman S et al; Environ Sci Technol 34: 4418-24 (2000) (7) Boublik T et al; The Vapor Pressures of Pure Substances, Vol. 17; Amsterdam, Netherlands: Elsevier Sci (1984)
Soil Adsorption
A soil sorption study was conducted on chloroform in three distinctly different soils(1). Soils used were from Missouri (composed of 11.4% sand, 52.7% silt, 33.4% clay, 2.4% organic matter, at pH 6.9), California (composed of 45.1% sand, 35.2% silt, 21.7% clay, organic matter 1.7%, at pH 8.1), and Florida (composed of 91.7% sand, 6.3% silt, 2.0% clay, 1.6% organic matter, at pH 4.7)(1). The ratio of the amount of contaminant adsorbed in micrograms per gram of soil to the equilibrium concn in ppm was used to calculate a Kd value of 2.133 in the Missouri soil, 1.941 in the California soil, and 1.763 in the Florida soil(1). These values correspond to a Koc value ranging from 153-196 based upon the relationship between Kd and Koc(2). Chloroform is adsorbed most strongly to peat moss, less strongly to clay, very slightly to dolomite limestone and not at all to sand(3). The Koc values measured for 2 soils was 34; 3 other soils with the lowest organic carbon content in the same study gave no appreciable adsorption(4). Field experiments in which chloroform was injected into an aquifer and the concn in a series of observation wells determined, demonstrated that chloroform is very poorly retained by aquifer material (retardation factor 2-4), less so than other C1- and C2-halogenated compounds studied(4-5). Laboratory percolation studies with a sandy soil gave similar results (retardation factor <1.5)(6). Chloroform was reported to have a Koc of 65(7), 55(8), 47(9) and 34(10). According to a classification scheme(11), these Koc values suggest that chloroform is expected to have very high to moderate mobility in soil.
Literature: (1) Dural NH, Peng D; Hazard Ind Wastes 27: 528-37 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-2 (1990) (3) Dilling WL et al; Environ Sci Technol 9: 833-8 (1975) (4) Hutzler NJ et al; Amer Chem Soc 186th Mtg Div Environ Chem Preprint 23: 499-502 (1983) (5) Roberts PV et al; Water Res 16: 1025-35 (1982) (6) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (7) Borisover MD, Graber ER; Chemosphere 34: 1761-76 (1997) (8) Harrison EM, Barker JF; J Contamin Hydrol 1: 349-73 (1987) (9) Chu W, Chan K-H; Sci Total Environ 248: 1-10 (2000) (10) Washington JW, Cameron BA; Environ Toxicol Chem 20: 1909-15 (2001) (11) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
197 mm Hg at 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
ProkaryotaRalstonia SolanacearumnanaSpraker et al. 2014
EukaryotaAspergillus FlavusnanaSpraker et al. 2014
ProkaryotaAchromobacter Sp.NANAAlmeida et al. 2022
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
ProkaryotaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSno
EukaryotaAspergillus Flavusglucose minimal mediumSPME-GC/MSno
ProkaryotaAchromobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno


1,3,5-trichloro-2-methoxybenzene

Mass-Spectra

Compound Details

Synonymous names
2,4,6-TRICHLOROANISOLE
87-40-1
1,3,5-Trichloro-2-methoxybenzene
Tyrene
2,4,6-Trichloro-1-methoxybenzene
TRICHLOROANISOLE
Benzene, 1,3,5-trichloro-2-methoxy-
Methyl 2,4,6-trichlorophenyl ether
Anisole, 2,4,6-trichloro-
2,4.6-Trichloroanisole
1,3,5-trichloro-2-methoxy-benzene
MFCD00000588
NSC-35142
31O3X41254
UNII-31O3X41254
EINECS 201-743-5
NSC 35142
2,6-Trichloroanisole
AI3-09173
Anisole,4,6-trichloro-
2,4,6-Trichloro-Anisole
SCHEMBL54507
1,5-Trichloro-2-methoxybenzene
DTXSID9073886
CHEBI:19333
2,4,6-Trichloroanisole, 99%
Methyl 2,6-trichlorophenyl ether
Benzene,3,5-trichloro-2-methoxy-
NSC35142
AKOS015849927
Anisole, 2,4,6-trichloro- (8CI)
2,4,6-TRICHLOROANISOLE [MI]
1,3,5-Trichloro-2-methoxybenzene, 9CI
AS-60959
SY051443
1-METHOXY-2,4,6-TRICHLOROBENZENE
DB-057000
CS-0150571
NS00008077
T0867
Benzene, 1,3,5-trichloro-2-methoxy- (9CI)
F20912
Q209191
2,4,6-Trichloroanisole 10 microg/mL in Isooctane
2,4,6-Trichloroanisole 100 microg/mL in Methanol
2,4,6-Trichloroanisole 1000 microg/mL in Methanol
2,4,6-Trichloroanisole, PESTANAL(R), analytical standard
InChI=1/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H
Microorganism:

Yes

IUPAC name1,3,5-trichloro-2-methoxybenzene
SMILESCOC1=C(C=C(C=C1Cl)Cl)Cl
InchiInChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
FormulaC7H5Cl3O
PubChem ID6884
Molweight211.5
LogP4
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationalkenes benzenoids ethers halogenated compounds
CHEBI-ID19333
Supernatural-IDSN0406867

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Ciscaucasicuspotentially involved in antifungal activityNACordovez et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces CiscaucasicusGA-mediumSPME/GC-MS no


2-chloro-2-nitropropane

Compound Details

Synonymous names
2-CHLORO-2-NITROPROPANE
594-71-8
Propane, 2-chloro-2-nitro-
2-chloro-2-nitro-propane
47BO4I4HL2
DTXSID7024798
NSC-3642
CCRIS 5998
HSDB 1407
NSC 3642
EINECS 209-853-5
UNII-47BO4I4HL2
AI3-15635
NSC3642
WLN: WNXG1&1
MLS002454363
CHEMBL442666
DTXCID704798
SCHEMBL6703204
CHEBI:229348
HMS3039H15
CHLORO-2-NITROPROPANE, 2-
Tox21_200336
AKOS006272595
MCULE-9123451241
2-CHLORO-2-NITROPROPANE [HSDB]
NCGC00090815-01
NCGC00090815-02
NCGC00257890-01
CAS-594-71-8
SMR001371987
NS00034175
Q27259041
Microorganism:

Yes

IUPAC name2-chloro-2-nitropropane
SMILESCC(C)([N+](=O)[O-])Cl
InchiInChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3
FormulaC3H6ClNO2
PubChem ID11673
Molweight123.54
LogP1.3
Atoms7
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationhalogenated compounds nitrogen compounds chlorides
CHEBI-ID229348

mVOC Specific Details

Boiling Point
DegreeReference
134 °C peer reviewed
Vapor Pressure
PressureReference
8.5 MM HG @ 25 DEG CPatty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 2080

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaRalstonia SolanacearumnanaSpraker et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSno


4-chloro-1,2-dimethoxybenzene

Mass-Spectra

Compound Details

Synonymous names
4-Chloro-1,2-dimethoxybenzene
16766-27-1
4-CHLOROVERATROLE
4-Chloro-1,2-dimethoxy-Benzene
Benzene, 4-chloro-1,2-dimethoxy-
1,2-Dimethoxy-4-chloro-benzene
MFCD01741851
3,4-dimethoxy chlorobenzene
SCHEMBL2127233
DTXSID10168342
Benzene, 4-chloro-1,2-dimethoxy
AMY28221
AKOS015917179
MCULE-1632236513
4-Chloro-2-methoxyphenol, methyl ether
SY333432
DB-064653
CS-0061908
EN300-39343
A18287
W17044
1X-0320
J-010383
Z361900384
Microorganism:

No

IUPAC name4-chloro-1,2-dimethoxybenzene
SMILESCOC1=C(C=C(C=C1)Cl)OC
InchiInChI=1S/C8H9ClO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
FormulaC8H9ClO2
PubChem ID28048
Molweight172.61
LogP2.7
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids halogenated compounds chlorides ethers

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGeniculosporium Sp.NAWang et al. 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGeniculosporium Sp.no


N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-cyclohexylbutanamide

Compound Details

Synonymous names
2-[4-Cyclohexylbutanoylamino]-3-chloro-1,4-naphthoquinone
RCTHUTXFELSAKE-UHFFFAOYSA-N
2-(4-cyclohexyl-butanoylamino)-3-chloro-1,4-naphthoquinone
N-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-cyclohexylbutanamide #
Microorganism:

No

IUPAC nameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-cyclohexylbutanamide
SMILESC1CCC(CC1)CCCC(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InchiInChI=1S/C20H22ClNO3/c21-17-18(20(25)15-11-5-4-10-14(15)19(17)24)22-16(23)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13H,1-3,6-9,12H2,(H,22,23)
FormulaC20H22ClNO3
PubChem ID610192
Molweight359.8
LogP5.2
Atoms25
Bonds5
H-bond Acceptor3
H-bond Donor1
Chemical Classificationaromatic compounds amides quinones halogenated compounds chlorides ketones nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaVerticillium Longisporumcollection TU GrazRybakova et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno


7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

Compound Details

Synonymous names
Halofuginone
(+)-Halofuginone
Halocur
Halofuginone, (+)-
55837-20-2
6-Chloro-7-bromo-(+)-febrifugine
Halofuginon
Halofuginonum
H84E4Y7HC9
L31MM1385E
(+/-)-trans-7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidyl)-acetonyl)-4(3H)-quinazolinone
Halofuginone [INN:BAN]
7-Bromo-6-chloro-3-(3-((2R,3S)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone
868851-54-1
Halofunginone
7-Bromo-6-Chloro-3-{3-[(2r,3s)-3-Hydroxypiperidin-2-Yl]-2-Oxopropyl}quinazolin-4(3h)-One
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-((2R,3S)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-
rel-7-Bromo-6-chloro-3-(3-((2R,3S)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one
NSC713205
HALOFUGINONE [INN]
Halofuginonum [INN-Latin]
Halofuginona [INN-Spanish]
UNII-L31MM1385E
HalocurTM
HT-100
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one
HFG
HALOFUGINONE [MI]
UNII-H84E4Y7HC9
SCHEMBL9541147
CHEMBL1199540
7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxopropyl]-4(3H)-Quinazolinone
DTXSID301339439
s8144
AKOS022185424
CCG-268823
DB04866
(+-)-trans-7-Brom-6-chlor-3-(3-(3-hydroxy-2-piperidyl)acetonyl-4(3H)-chinazolinon
(+-)-trans-7-Bromo-6-chloro-3-(3-(3-hydroxy-2-piperidyl)acetonyl-4(3H)-quinazolinone
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
trans-7-Bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone
4(3H4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, trans-(+/-)-
HALOFUGINONE [EMA EPAR VETERINARY]
rel-7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone
NS00017223
Q4132745
(+/-)-trans-7-Bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-4(3H)-quinazolinone hydrobromide
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-((2R,3S)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-, rel-
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, trans-
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, trans-(+-)-
4(3H)-QUINAZOLINONE, 7-BROMO-6-CHLORO-3-(3-(3-HYDROXY-2-PIPERIDINYL)-2-OXOPROPYL)-, TRANS-(+/-)-
7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one
Microorganism:

Yes

IUPAC name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
SMILESC1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
InchiInChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1
FormulaC16H17BrClN3O3
PubChem ID456390
Molweight414.7
LogP1.4
Atoms24
Bonds4
H-bond Acceptor5
H-bond Donor2
Chemical Classificationamines quinazolines alcohols aromatic compounds halogenated compounds benzenoids bromides chlorides heterocyclic compounds ketones nitrogen compounds
Supernatural-IDSN0216206-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


2-bromooctane

Compound Details

Synonymous names
2-Bromooctane
557-35-7
Octane, 2-bromo-
sec-Octyl bromide
2-Octyl bromide
1-Methylheptyl bromide
2-Bromoooctane
K51199TJ7S
NSC-8060
MFCD00040823
2-bromo OCTANE
sec-Octyl bromide (VAN)
UNII-K51199TJ7S
2-bromo-octane
1-bromoethylhexane
NSC 8060
EINECS 209-171-8
(+/-)-sec-octyl bromide
60251-57-2
SCHEMBL598655
SEC-OCTYL BROMIDE [MI]
(+/-)-2-BROMOOCTANE
DTXSID90880631
NSC8060
STL453679
Octane, 2-bromo-, (.+/-.)-
AKOS009156594
SEC-OCTYL BROMIDE, (+/-)-
MCULE-1528804584
2-Bromooctane (contains 3-Bromooctane)
AS-13085
SY053213
B1347
CS-0182749
NS00043679
F21283
A830778
J-508531
Q27281969
InChI=1/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H
Microorganism:

Yes

IUPAC name2-bromooctane
SMILESCCCCCCC(C)Br
InchiInChI=1S/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
FormulaC8H17Br
PubChem ID79046
Molweight193.12
LogP4.3
Atoms9
Bonds5
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds bromides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


1-bromo-2-methylpropane

Mass-Spectra

Compound Details

Synonymous names
1-Bromo-2-methylpropane
78-77-3
ISOBUTYL BROMIDE
iso-Butyl bromide
Propane, 1-bromo-2-methyl-
1-Bromo-2-methyl-propane
i-Butyl bromide
Bromoacetaldehydedimethylacetal
5OEC0BW987
DTXSID1052539
NSC-8416
MFCD00000217
Bromoisobutane
CCRIS 349
2-methylpropyl bromide
NSC 8416
EINECS 201-141-2
isobutylbromid
isobutylbromide
UNII-5OEC0BW987
i-butylbromide
iso-butylbromide
isobutyl-bromide
AI3-18130
i-BuBr
2-methylbromopropane
2-methylpropylbromide
iso-C4H9Br
2-methyl bromopropane
1-bromo-2methylpropane
1-bromo-2-methylpropan
l-bromo-2-methylpropane
3-bromo-2-methylpropane
1 -bromo-2-methylpropane
1-bromo 2-methyl propane
1-bromo-2-methyl propane
EC 201-141-2
SCHEMBL7399
ISOBUTYL BROMIDE [MI]
2-Bromo-1,1-Dimethyl Ethane
CHEMBL346532
DTXCID2031112
1-Bromo-2-methylpropane, 99%
WLN: E1Y1&1
NSC8416
AMY25783
BCP21482
Tox21_303878
BBL036259
STL264117
AKOS000118762
MCULE-6039420480
PB48146
UN 2342
CAS-78-77-3
NCGC00357138-01
VS-13394
A9430
B0616
NS00006245
EN300-19287
P19652
J-504405
Q15632844
F1908-0100
InChI=1/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-bromo-2-methylpropane
SMILESCC(C)CBr
InchiInChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3
FormulaC4H9Br
PubChem ID6555
Molweight137.02
LogP2.3
Atoms5
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds bromides

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Sp.NAJones et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno


3-phenylpropanoyl Bromide

Compound Details

Synonymous names
3-Phenylpropanoyl bromide
1-Bromo-3-phenyl-1-propanone
10500-29-5
Hydrocinnamoyl bromide
Benzenepropanoyl bromide
3-Phenylpropionyl bromide
3-Phenylpropanoyl bromide #
SCHEMBL9717300
KNNKTMOYEUWZNP-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC name3-phenylpropanoyl bromide
SMILESC1=CC=C(C=C1)CCC(=O)Br
InchiInChI=1S/C9H9BrO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
FormulaC9H9BrO
PubChem ID561997
Molweight213.07
LogP2.9
Atoms11
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds halogenated compounds bromides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


1,4-dichlorobenzene

Compound Details

Synonymous names
1,4-DICHLOROBENZENE
106-46-7
p-Dichlorobenzene
paradichlorobenzene
para-Dichlorobenzene
Paracide
Paramoth
Dichlorobenzene
Paranuggets
Santochlor
Paradow
Benzene, 1,4-dichloro-
Evola
Persia-perazol
p-Dichlorobenzol
p-Chlorophenyl chloride
Globol
Paradi
p-Dichlorbenzol
Para crystals
Dichlorocide
Di-chloricide
Paradichlorbenzol
PDCB
p-Diclorobenzene
1,4-Dichloorbenzeen
p-Dichloorbenzeen
Paradichlorobenzol
1,4-Dichlor-benzol
dichloricide
1,4-Diclorobenzene
Benzene, p-dichloro-
1,4-dichloro-benzene
Parazene
RCRA waste number U070
RCRA waste number U071
RCRA waste number U072
Para-zene
Dichlorobenzene, p-
NCI-C54955
Kaydox
p-Dichlorbenzene
PDB
NSC 36935
Dichlorobenzene, para
D149TYB5MK
1,3-Cyclohexadien-5-yne,1,4-dichloro-
CHEMBL190982
DTXSID1020431
CHEBI:28618
MFCD00000604
NSC-36935
NCGC00094540-01
4-Dichlorobenzene
DTXCID30431
p-DCB
Caswell No. 632
p-Dichlorbenzol [German]
p-Dichloorbenzeen [Dutch]
Paradichlorbenzol [German]
p-Diclorobenzene [Italian]
1,4-chlorobenzene
68890-93-7
CAS-106-46-7
CCRIS 307
1,4-Dichloorbenzeen [Dutch]
1,4 dichlorobenzene
1,4-Dichlor-benzol [German]
1,4-Diclorobenzene [Italian]
HSDB 523
EINECS 203-400-5
RCRA waste no. D027
RCRA waste no. U072
UNII-D149TYB5MK
EPA Pesticide Chemical Code 061501
diclorobenzene
AI3-0050
p-dichlorobenzen
AI3-00050
p-dichloro-benzene
Benzene,4-dichloro-
Dichlorobenzene, solid
1, 4-Dichlorobenzene
Spectrum_001891
SpecPlus_000512
Benzene, 1,4-dichloro-, radical ion(1-)
Spectrum2_001869
Spectrum3_000846
Spectrum4_000686
Spectrum5_002008
p-Dichlorbenzol(GERMAN)
p-Dichloorbenzeen(DUTCH)
Para-Dichlorobenzene,(S)
WLN: GR DG
EC 203-400-5
p-Diclorobenzene(ITALIAN)
Dichlorobenzene, p-, solid
SCHEMBL5191
BSPBio_002431
KBioGR_001151
KBioSS_002421
SPECTRUM330055
BIDD:ER0278
DivK1c_006608
SPBio_001718
P-DICHLOROBENZENE [MI]
1, 4-Dichloorbenzeen(DUTCH)
1,4-Dichlor-benzol(GERMAN)
1,4-Diclorobenzene(ITALIAN)
1,4-Dichlorobenzene, >=99%
KBio1_001552
KBio2_002415
KBio2_004983
KBio2_007551
KBio3_001931
PARADICHLOROBENZENE [VANDF]
PARADICHLOROBENZENE [MART.]
AMY40774
HY-Y0496
NSC36935
1,4-DICHLOROBENZENE [HSDB]
PARADICHLOROBENZENE [WHO-DD]
Tox21_111293
Tox21_200399
Tox21_300018
1,4-Dichlorobenzene-UL-14C, neat
BDBM50159263
c0593
CCG-39407
s6300
STL445582
AKOS000120016
MCULE-2384194593
UN 1592
1,4-Dichlorobenzene (ACD/Name 4.0)
NCGC00094540-02
NCGC00094540-03
NCGC00094540-04
NCGC00094540-05
NCGC00253934-01
NCGC00257953-01
55232-43-4
Benzene,1-chloro-4-(chloro-38cl)-(9ci)
CS-0015284
D0687
NS00010822
S0666
EN300-19990
1,4-Dichlorobenzene 10 microg/mL in Isooctane
106-46-7; 25321-22-6(mixedisomers)
C07092
G75779
1,4-Dichlorobenzene 100 microg/mL in Methanol
1,4-Dichlorobenzene 1000 microg/mL in Methanol
1,4-Dichlorobenzene, SAJ first grade, >=99.0%
Q161529
J-503986
1,4-Dichlorobenzene, PESTANAL(R), analytical standard
F0001-0123
Z104476304
InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4
Microorganism:

Yes

IUPAC name1,4-dichlorobenzene
SMILESC1=CC(=CC=C1Cl)Cl
InchiInChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
FormulaC6H4Cl2
PubChem ID4685
Molweight147
LogP3.4
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds halogenated compounds chlorides benzenoids
CHEBI-ID28618
Supernatural-IDSN0261556

mVOC Specific Details

Boiling Point
DegreeReference
173.9 °C peer reviewed
Volatilization
The Henry's Law constant for 1,4-dichlorobenzene is 2.41X10-3 atm-cu m/mole at 20 °C(1). This value indicates that 1,4-dichlorobenzene will volatilize from water(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 5 days(SRC). 1,4-Dichlorobenzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is expected. 1,4-Dichlorobenzene is expected to volatilize from dry soil surfaces based on a vapor pressure of 1.74 mm Hg at 25 °C(3).
Soil Adsorption
An experimental Koc value of 273(1) was determined for 1,4-dichlorobenzene in silt loam soil and a value of 390 was reported in Lincoln fine sand(2). According to a recommended classification scheme(3), these Koc values suggest that 1,4-dichlorobenzene has moderate mobility in soil(SRC). A log Koc value of 4.8 was measured for 1,4-dichlorobenzene from sediment of Lake Ketelmeer, Netherlands(4).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANABoots et al. 2014
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusMueller–HintonTD/GC-MSno
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


1-chloro-4-(trifluoromethyl)benzene

Mass-Spectra

Compound Details

Synonymous names
4-Chlorobenzotrifluoride
98-56-6
p-Chlorobenzotrifluoride
1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE
Benzene, 1-chloro-4-(trifluoromethyl)-
para-Chlorobenzotrifluoride
(p-Chlorophenyl)trifluoromethane
p-Chlorotrifluoromethylbenzene
1-(Trifluoromethyl)-4-chlorobenzene
p-Trifluoromethylphenyl chloride
4-Chloro-alpha,alpha,alpha-trifluorotoluene
p-(Trifluoromethyl)chlorobenzene
p-Chloro-a,a,a-trifluorotoluene
p-Chloro-alpha,alpha,alpha-trifluorotoluene
PARACHLOROBENZOTRIFLUORIDE
4-chloro-benzotrifluoride
NSC 10309
MFCD00000627
1219804-33-7
PCBTF
P-(TRIFLUOROMETHYL) CHLOROBENZENE
694YO34JHC
DTXSID7024821
NSC-10309
4-CHLORO-A,A,A-TRIFLUOROTOLUENE-D4
4-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
DTXCID004821
Toluene, p-chloro-.alpha.,.alpha.,.alpha.-trifluoro-
4-Chloro-a,a,a-trifluorotoluene
CAS-98-56-6
4-trifluoromethylchlorobenzene
CCRIS 720
para-Chlorotrifluoromethylbenzene
HSDB 4251
EINECS 202-681-1
BRN 0510203
UNII-694YO34JHC
alpha,alpha,alpha-Trifluoro-4-chlorotoluene
(4-chlorophenyl)trifluoromethane
para-Chloro-alpha,alpha,alpha-trifluorotoluene
Toluene, p-chloro-alpha,alpha,alpha-trifluoro-
4-(TRIFLUOROMETHYL)CHLOROBENZENE
4-Chlorobenzotrifuoride
4-chlorobenzo-trifluoride
EC 202-681-1
SCHEMBL196588
4-chloro trifluoromethylbenzene
4-trifluoromethyl chlorobenzene
4-Chlorobenzotrifluoride, 98%
CHEMBL1797001
1-chloro-4-trifluoromethylbenzene
1-trifluoromethyl-4-chlorobenzene
chloro-4-(trifluoromethyl)benzene
CHLOROBENZOTRIFLUORIDE, P-
BCP24446
NSC10309
Tox21_201445
Tox21_303261
P-CHLOROBENZOTRIFLUORIDE [MI]
STL268887
AKOS005067495
AM87507
NCGC00091724-01
NCGC00091724-02
NCGC00091724-03
NCGC00257114-01
NCGC00258996-01
AC-10097
4-Chloro-.alpha.,.alpha.-trifluorotoluene
p-Chloro-.alpha.,.alpha.-trifluorotoluene
NS00002149
EN300-20053
G77196
p-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
Q410670
1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE [HSDB]
W-100075
CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE, 4-
(p-Chlorophenyl)trifluoromethane;4-Chlorobenzyltrifluoride;
N-(2,4-dimethylphenyl)-3-hydroxy-naphthalene-2-carboxamide
InChI=1/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4
1-Chloro-4-(trifluoromethyl)benzene, 4-Chloro-alpha,alpha,alpha-trifluorotoluene
1-chloro-4-(trifluoromethyl)benzene; 4-Chloro-alpha,alpha,alpha-trifluorotoluene; (p-Chlorophenyl)trifluoromethane; p-Chlorotrifluoromethylbenzene; p-(Trifluoro
Microorganism:

No

IUPAC name1-chloro-4-(trifluoromethyl)benzene
SMILESC1=CC(=CC=C1C(F)(F)F)Cl
InchiInChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
FormulaC7H4ClF3
PubChem ID7394
Molweight180.55
LogP3.8
Atoms11
Bonds0
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids halogenated compounds
Supernatural-IDSN0315522

mVOC Specific Details

Boiling Point
DegreeReference
139.3 °C peer reviewed
Volatilization
The Henry's Law constant for 1-chloro-4-(trifluoromethyl)benzene is estimated as 3.5X10-2 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-chloro-4-(trifluoromethyl)benzene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). 1-Chloro-4-(trifluoromethyl)benzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Chloro-4-(trifluoromethyl)benzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.63 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Vol. 3 New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-chloro-4-(trifluoromethyl)benzene can be estimated to be 1600(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-chloro-4-(trifluoromethyl)benzene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of Sept 20, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
7.63 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaLaccaria Bicolorn/aNAMueller et al. 2013
EukaryotaPaxillus Involutusn/aNAMueller et al. 2013
EukaryotaArmillaria Mellean/aNAMueller et al. 2013
EukaryotaPholiota Squarrosan/aNAMueller et al. 2013
EukaryotaVerticillium Longisporumn/aNAMueller et al. 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPaxillus InvolutusMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno