Results for:
PubChem ID: 999

2-phenylacetic Acid

Mass-Spectra

Compound Details

Synonymous names
PHENYLACETIC ACID
2-Phenylacetic acid
Benzeneacetic acid
103-82-2
Phenylethanoic acid
alpha-Toluic acid
Acetic acid, phenyl-
Benzenacetic acid
phenylacetate
Benzylformic acid
Phenyllacetic acid
Benzylcarboxylic acid
Kyselina fenyloctova
Phenylacetic acid (natural)
omega-Phenylacetic acid
FEMA No. 2878
PHENYL ACETIC ACID
.alpha.-Toluic acid
Kyselina fenyloctova [Czech]
NSC 125718
CHEBI:30745
BRN 1099647
HSDB 5010
.omega.-Phenylacetic acid
AI3-08920
EINECS 203-148-6
UNII-ER5I1W795A
ER5I1W795A
DTXSID2021656
PHENYL-ACETIC ACID
NSC-125718
CHEMBL1044
DTXCID201656
EC 203-148-6
4-09-00-01614 (Beilstein Handbook Reference)
Benzeneacetate
MFCD00004313
NSC125718
2-phenylethanoate
NCGC00159477-02
51146-16-8
ASTUGENAL COMPONENT PHENYLACETIC ACID
17303-65-0
ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETIC ACID
ANTINEOPLASTON AS2-1 COMPONENT PHENYLACETIC ACID
1173020-54-6
CAS-103-82-2
TROPICAMIDE IMPURITY D (EP IMPURITY)
TROPICAMIDE IMPURITY D [EP IMPURITY]
BENZYLPENICILLIN SODIUM IMPURITY B (EP IMPURITY)
BENZYLPENICILLIN SODIUM IMPURITY B [EP IMPURITY]
BENZYLPENICILLIN POTASSIUM IMPURITY B (EP IMPURITY)
BENZYLPENICILLIN POTASSIUM IMPURITY B [EP IMPURITY]
PROCAINE BENZYLPENICILLIN IMPURITY E (EP IMPURITY)
PROCAINE BENZYLPENICILLIN IMPURITY E [EP IMPURITY]
Phenylacetic
Phenylethanoate
Phenylessigsaure
w-Phenylacetate
alpha-Toluate
phenylactic acid
a-Toluate
a-Toluic acid
Benzeneacetiic acid
omega-Phenylacetate
organic white solid
w-Phenylacetic acid
Phenylacetate, XIX
2-phenyl-acetic acid
Phenylacetic acid, 99%
bmse000220
Epitope ID:116202
SCHEMBL1459
PHENYLACETIC ACID [MI]
PHENYLACETIC ACID [FCC]
PHENYLACETIC ACID [FHFI]
PHENYLACETIC ACID [HSDB]
BDBM16419
Phenylacetic acid_GurudeebanSatyavani
Tox21_113042
Tox21_200533
NSC139637
Phenylacetic acid, natural, >=99%
STK297835
Phenylacetic acid, analytical standard
AKOS000291351
Tox21_113042_1
DB09269
DL-0063
MCULE-6701370784
NSC-139637
Phenylacetic acid, >=99%, FCC, FG
NCGC00159477-03
NCGC00159477-05
NCGC00258087-01
BP-11383
NCI60_000596
NCI60_002571
Phenylacetic acid, natural, >=99%, FG
DB-003759
DB-055176
NS00115879
Phenylacetic acid, plant cell culture tested
C07086
Q410842
8727557E-AA75-49E9-8E5A-7A2412D71888
BENZYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY B { EP IMPURITY]
InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10
Tropicamide impurity D (Phenylacetic acid - Drug Precursor), European Pharmacopoeia (EP) Reference Standard
Microorganism:

Yes

IUPAC name2-phenylacetic acid
SMILESC1=CC=C(C=C1)CC(=O)O
InchiInChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
FormulaC8H8O2
PubChem ID999
Molweight136.15
LogP1.4
Atoms10
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids acids carboxylic compounds aromatic compounds
CHEBI-ID30745
Supernatural-IDSN0413411

mVOC Specific Details

Boiling Point
DegreeReference
265.5 NA peer reviewed
Volatilization
A pKa of 4.31(1) indicates phenylacetic acid will exist almost entirely in the anion form at pH values of 5 to 9(2) and therefore volatilization from water surfaces is not expected to be an important fate process. Phenylacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3).
Literature: (1) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed NY, NY: McGraw-Hill, Inc p. 3-59 (1984)
Soil Adsorption
Koc values of 31, 26, and 28 were experimentally determined for phenylacetic acid in three specific soils: a Podzol (pH = 2.8, sand = 89.2%, silt = 8.2%, and clay = 2.6%), an alfisol (pH = 6.7, sand = 69.7%, silt = 14.4%, and clay = 15.9%) and sediment from Lake Constance (pH = 7.1, sand = 5.5%, silt = 58.8%, and clay = 35.7%), respectively(1). According to a recommended classification scheme(2), these Koc values suggest that phenylacetic acid is expected to have very high mobility in soil(SRC). The pKa of phenylacetic acid is 4.31(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.8X10-3 mm Hg at 25 deg C (extrapolated)Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed New York, NY: McGraw-Hill, Inc p. 3-59 (1984)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEnterococcus FaecalisTYESIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStreptococcus PyogenesTYESIFT-MSno
EukaryotaPolyporus Sulfureusno
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaPseudomonas Putidan/an/ano
ProkaryotaAzoarcus Evansiin/an/ano
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno