Results for:
PubChem ID: 7394

1-chloro-4-(trifluoromethyl)benzene

Mass-Spectra

Compound Details

Synonymous names
PARACHLOROBENZOTRIFLUORIDE
para-Chlorotrifluoromethylbenzene
p-Chlorotrifluoromethylbenzene
para-Chlorobenzotrifluoride
4-trifluoromethylchlorobenzene
p-Chlorobenzotrifluoride
p-Trifluoromethylphenyl chloride
4-Chlorobenzotrifluoride
4-chlorotrifluorotoluene
4-chloro trifluoromethylbenzene
4-CHLORO-TRIFLUOROMETHYLBENZENE
4-trifluoromethyl chlorobenzene
QULYNCCPRWKEMF-UHFFFAOYSA-N
p-chloro benzotrifluoride
P-chloro trifluorotoluene
(p-Chlorophenyl)trifluoromethane
p-(Trifluoromethyl)chlorobenzene
p-chloro(trifluoromethyl)benzene
PCBTF
4-chloro benzotrifluoride
4-chloro-benzotrifluoride
4-(TRIFLUOROMETHYL)CHLOROBENZENE
para-Chloro-alpha,alpha,alpha-trifluorotoluene
AC1L1ONV
AC1Q4JPO
p-Chloro-alpha,alpha,alpha-trifluorotoluene
1-chloro-4-trifluoromethylbenzene
1-trifluoromethyl-4-chlorobenzene
P-(TRIFLUOROMETHYL) CHLOROBENZENE
4-Chloro-alpha,alpha,alpha-trifluorotoluene
AC1Q4J4D
alpha,alpha,alpha-Trifluoro-4-chlorotoluene
PubChem5435
I338
4-Chlorobenzotrifluoride, 98%
p-Chloro-a,a,a-trifluorotoluene
694YO34JHC
CCRIS 720
CTK7B6679
OXSOL 100
AM87507
AS01028
NE10044
NSC10309
PF10106
RP24184
SCHEMBL196588
1-(Trifluoromethyl)-4-chlorobenzene
1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE
4-chloro-1-(trifluoromethyl)benzene
4-Chloro-a,a,a-trifluorotoluene
HSDB 4251
UNII-694YO34JHC
AKOS AKM00343
BC226813
CHEMBL1797001
DTXSID7024821
LS-2047
OR045698
OR167957
SBB089721
STL268887
DSSTox_CID_4821
ZINC1706164
1-chloro-4-(trimethyl)benzene
AC-10097
AJ-30635
AK-48636
DSSTox_GSID_24821
NSC 10309
NSC-10309
PARAGOS 500052
SC-07507
ST2401893
Toluene, p-chloro-alpha,alpha,alpha-trifluoro-
DSSTox_RID_77542
MFCD00000627
ZINC01706164
1-chloro-4-(trifluoromethyl)-benzen
ST50406272
TR-032781
AKOS005067495
p-Chloro-.alpha.,.alpha.-trifluorotoluene
W-100075
BRN 0510203
FT-0081711
FT-0618189
4-Chloro-.alpha.,.alpha.-trifluorotoluene
98-56-6
benzene,1-chloro-4-(trifluoromethyl)-
EN300-20053
Tox21_201445
Tox21_303261
4-Chlorobenzotrifluoride, 98% 100g
CAS-98-56-6
Benzene, 1-chloro-4-(trifluoromethyl)-
MCULE-5127899268
NCGC00091724-01
NCGC00091724-02
NCGC00091724-03
NCGC00257114-01
NCGC00258996-01
EINECS 202-681-1
92709-16-5
p-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
N-(2,4-dimethylphenyl)-3-hydroxy-naphthalene-2-carboxamide
MolPort-000-152-722
4-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
Toluene, p-chloro-.alpha.,.alpha.,.alpha.-trifluoro-
InChI=1/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4
Microorganism:

Yes

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
LogP3.46
Atoms15
Bonds15
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds benzenoids

mVOC Specific Details

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.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiArmillaria Mellean/aMueller et al., 2013
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPholiota Squarrosan/aMueller et al., 2013
FungiVerticillium Longisporumn/aMueller et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS