Results for:
PubChem ID: 243

Benzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Benzenecarboxylate
Carboxypolystyrene
Benzenemethanoate
Benzeneformate
Carboxybenzene
benzenecarboxylic acid
Benzenemethanoic acid
Benzoesaeure
phenylcarboxy
Phenylcarboxylic acid
Phenylformate
Benzenemethonic acid
Benzoicacid
Benzeneformic acid
Diacylate
Dracylate
Kyselina benzoova
phenylformic acid
Retardex
Tennplas
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Acide benzoique
Aromatic carboxylic acid
Benzoesaeure GK
Benzoesaeure GV
Acido benzoico
Aromatic acid
Benzoic acid,medicinal
Diacylic acid
Dracylic acid
Oracylic acid
Phenyl carboxylic acid
ScavengePore™ benzoic acid
benzoic acid
Benzoic acid Natural
BOX
Natural Benzoic Acid
Retarded BA
Retarder BA
Retarder BAX
Salvo liquid
Salvo powder
Solvo powder
Unisept BZA
Flowers of benjamin
Flowers of benzoin
phenyl formic acid
Sodium benzoic acid
Tenn-Plas
1gyx
1kqb
Benzoic Acid USP
Benzoic acid, analytical standard
MP Benzoic acid
8SKN0B0MIM
Benzoesaeure [German]
CHEMBL541
Salvo, liquid
Solvo, powder
AC1L18SV
AC1Q73KP
Benzoic acid, meets USP testing specifications
BENZOIC ACID, ACS
Benzoic acid, ammonium salt
Benzoic acid, tech
C7H6O2
HA 1
NSC149
SCHEMBL1378
UNII-8SKN0B0MIM
WLN: QVR
Acide benzoique [French]
Acido benzoico [Italian]
E210
K073
KSC352Q8R
Kyselina benzoova [Czech]
ZINC1011
ACMC-1BI02
ARONIS27062
Benzoate (VAN)
Benzoic acid (natural)
Benzoic acid / Benzoate
NSC7918
B0062
B2635
BENZOIC ACID- D5
Benzoic acid, pharmaceutical secondary standard; traceable to USP
CTK2F2888
HMDB01870
HSDB 704
AS04617
Benzoic acid, tech.
BIDD:ER0597
DB03793
LS-280
LS41489
NE10192
NSC 149
NSC-149
RL04514
SAMPL4, O1
BDBM197302
Benzoic acid (TN)
BENZOIC ACID,99%,EXTRA PURE
bmse000300
C00180
C00539
CCRIS 1893
D00038
DSSTox_CID_143
E 210
HMS2092F18
HMS2267D03
HMS3652B03
AK109354
Benzoic acid [USAN:JAN]
Benzoic acid, European Pharmacopoeia (EP) Reference Standard
BS-3752
BT000118
DTXSID6020143
NSC758203
OR033950
OR320218
OR321743
SBB040515
STK301730
A835250
Benzoic acid [USP:JAN]
CHEBI:30746
PHENYL, 4-CARBOXY-
4CN-0999
AB1002068
AI3-0310
AJ-07949
AN-22195
AN-23749
ANW-35104
ANW-44013
Benzoic acid, United States Pharmacopeia (USP) Reference Standard
BP-30148
DSSTox_GSID_20143
KB-75310
SC-46861
TRA0015745
TRA0068106
Caswell No. 081
DSSTox_RID_75396
MFCD00002398
MFCD03456189
AI3-03710
Benzoic acid, purified by sublimation, >=99%
CCG-213088
DB-029471
HA 1 (acid)
NSC-758203
RT-004576
RTR-032704
ST24030107
ST45061539
TR-035735
AKOS000119619
Benzoic acid (JP17/USP)
Benzoic acid, AR, >=99%
Benzoic acid, LR, >=99%
Benzoic acid, tested according to Ph.Eur.
EPA Pesticide Chemical Code 009101
Epitope ID:139965
I01-1943
Z57127480
Benzoic acid, Standard for quantitative NMR, TraceCERT(R)
FEMA No. 2131
FT-0622705
MLS002415717
SMR001252220
65-85-0
Tox21_202403
Tox21_300180
Benzoic acid, ReagentPlus(R), 99%
F2191-0092
CAS-65-85-0
Melting point standard 121-123C, analytical standard
8013-63-6
Benzoic acid (7CI,8CI,9CI)
Benzoic acid, ACS reagent, >=99.5%
MCULE-4467353796
NCGC00091886-01
NCGC00091886-02
NCGC00091886-03
NCGC00254112-01
NCGC00259952-01
AB00949635_05
AB00949635_06
EINECS 200-618-2
Benzoic acid, 99% 250g
Benzoic acid, SAJ special grade, >=99.5%
Pharmakon1600-01503001
606-EP2269610A2
606-EP2269988A2
606-EP2270002A1
606-EP2270006A1
606-EP2270008A1
606-EP2270009A1
606-EP2270010A1
606-EP2270011A1
606-EP2270114A1
606-EP2272822A1
606-EP2272827A1
606-EP2272848A1
606-EP2274983A1
606-EP2275105A1
606-EP2275401A1
606-EP2275413A1
606-EP2277507A1
606-EP2277848A1
606-EP2277867A2
606-EP2277870A1
606-EP2277879A1
606-EP2277881A1
606-EP2280003A2
606-EP2280010A2
606-EP2281559A1
606-EP2281563A1
606-EP2281812A1
606-EP2281819A1
606-EP2281823A2
606-EP2284146A2
606-EP2284147A2
606-EP2284149A1
606-EP2284160A1
606-EP2284165A1
606-EP2284169A1
606-EP2284178A2
606-EP2284179A2
606-EP2286795A1
606-EP2287153A1
606-EP2287156A1
606-EP2287161A1
606-EP2287162A1
606-EP2287165A2
606-EP2287166A2
606-EP2289510A1
606-EP2289876A1
606-EP2289883A1
606-EP2289890A1
606-EP2292592A1
606-EP2292597A1
606-EP2292617A1
606-EP2292619A1
606-EP2292620A2
606-EP2292621A1
606-EP2292624A1
606-EP2295401A2
606-EP2295402A2
606-EP2295416A2
606-EP2295418A1
606-EP2295424A1
606-EP2295426A1
606-EP2295427A1
606-EP2295429A1
606-EP2295433A2
606-EP2295438A1
606-EP2295550A2
606-EP2298734A2
606-EP2298735A1
606-EP2298742A1
606-EP2298744A2
606-EP2298748A2
606-EP2298755A1
606-EP2298758A1
606-EP2298759A1
606-EP2298772A1
606-EP2298776A1
606-EP2298783A1
606-EP2301536A1
606-EP2301538A1
606-EP2301911A1
606-EP2301924A1
606-EP2301925A1
606-EP2301929A1
606-EP2301931A1
606-EP2301935A1
606-EP2301937A1
606-EP2301939A1
606-EP2301940A1
606-EP2305250A1
606-EP2305257A1
606-EP2305646A1
606-EP2305651A1
606-EP2305659A1
606-EP2305662A1
606-EP2305664A1
606-EP2305668A1
606-EP2305669A1
606-EP2305672A1
606-EP2305674A1
606-EP2305675A1
606-EP2305679A1
606-EP2305687A1
606-EP2308833A2
606-EP2308839A1
606-EP2308848A1
606-EP2308851A1
606-EP2308854A1
606-EP2308857A1
606-EP2308858A1
606-EP2308861A1
606-EP2308865A1
606-EP2308873A1
606-EP2308875A1
606-EP2308877A1
606-EP2311455A1
606-EP2311801A1
606-EP2311802A1
606-EP2311803A1
606-EP2311807A1
606-EP2311809A1
606-EP2311810A1
606-EP2311811A1
606-EP2311815A1
606-EP2311816A1
606-EP2311817A1
606-EP2311818A1
606-EP2311831A1
606-EP2311842A2
606-EP2314295A1
606-EP2314579A1
606-EP2314584A1
606-EP2314588A1
606-EP2314593A1
606-EP2316457A1
606-EP2316458A1
606-EP2316459A1
606-EP2316825A1
606-EP2316826A1
606-EP2316827A1
606-EP2316828A1
606-EP2316836A1
606-EP2371814A1
606-EP2371831A1
606-EP2372017A1
606-EP2374788A1
606-EP2377845A1
Benzoic acid, SAJ first grade, >=99.5%
Benzoic acid, Vetec(TM) reagent grade, 98%
SR-05000001919
117500-35-3
331473-08-6
SBI-0206720.P001
MolPort-000-871-563
Benzoic acid, >=99.5%, FCC, FG
S4161,65-85-0
Benzoic acid, p.a., 99.5%
SR-05000001919-1
Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard
S4162,121-54-0
Benzoic acid, natural, >=99.5%, FCC, FG
Benzoic acid on polystyrene, 1.6-2.1 mmol/g
Benzoic acid, for calorimetrical determination (approx. 26460 J/g)
Benzoic acid, USP, 99.5-100.5%
0BE368DC-6DE6-4927-AECF-E4BB2968A4A0
Benzoic acid, puriss. p.a., ACS reagent, 99.9%
Benzoic acid,4-fluoro-2,6-dimethyl-, methyl ester
Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%
Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)
ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
Carboxypolystyrene, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked
Carboxypolystyrene, 100-200 mesh, extent of labeling: 1.6-3.0 mmol/g loading, 1 % cross-linked
Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9
Microorganism:

Yes

IUPAC namebenzoic acid
SMILESC1=CC=C(C=C1)C(=O)O
InchiInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
FormulaC7H6O2
PubChem ID243
Molweight122.123
LogP1.63
Atoms15
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids benzenoids

mVOC Specific Details

Volatilization
A pKa of 4.20(1) indicates benzoic acid will exist almost entirely in the ionized form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process. Benzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.0X10-4 mm Hg at 25 deg C(2).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (2) McEachern DM, Sandoval O; J Phys E 6: 155-161 (1973)
Soil Adsorption
Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6 deg C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 29 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 19, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (7) Loekke H; Water Air Soil Pollut 22: 373-87 (1984) (8) Bailey GW et al; Soil Sci Soc Amer Proc 32: 222-34 (1968)
Vapor Pressure
PressureReference
7.0X10-4 mm Hg at 25 deg CMcEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)
MS-Links
MS-MS Spectrum 1757 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5517 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1756 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5514 - EI-B (HITACHI RMU-7) Positive
MS-MS Spectrum 180881
MS-MS Spectrum 178562
MS-MS Spectrum 5521 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 180880
MS-MS Spectrum 1758 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5516 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 5515 - EI-B (HITACHI RMU-6E) Positive
MS-MS Spectrum 180879
MS-MS Spectrum 5519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 178561
MS-MS Spectrum 5518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 5520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178560
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2019
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2032
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes