Compound: PHENYLACETIC ACID
SMILES: O=C(O)Cc1ccccc1
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
Synonyms: PHENYLACETIC ACID, 2-Phenylacetic acid, Benzeneacetic acid, 103-82-2, Phenylethanoic acid, alpha-Toluic acid, Acetic acid, phenyl-, Benzenacetic acid, Phenyllacetic acid, omega-Phenylacetic acid, Benzylcarboxylic acid, Benzylformic acid, Kyselina fenyloctova, FEMA No. 2878, ER5I1W795A, DTXSID2021656, CHEBI:30745, NSC-125718, DTXCID201656, RefChem:6125, ASTUGENAL COMPONENT PHENYLACETIC ACID, ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETIC ACID, ANTINEOPLASTON AS2-1 COMPONENT PHENYLACETIC ACID, 203-148-6, PHENYL ACETIC ACID, Phenylacetic acid (natural), Kyselina fenyloctova [Czech], NSC 125718, MFCD00004313, BRN 1099647, .alpha.-Toluic acid, AI3-08920, PHENYL-ACETIC ACID, .omega.-Phenylacetic acid, CHEMBL1044, Benzeneacetate, NSC125718, NCGC00159477-02, Phenylacetic Acid-d7, 51146-16-8, 17303-65-0, CAS-103-82-2, HSDB 5010, EINECS 203-148-6, UNII-ER5I1W795A, Phenylethanoate, Phenylessigsaure, w-Phenylacetate, phenylactic acid, a-Toluate, a-Tolylic acid, a-Toluic acid, alpha-Tolylic acid, Benzeneacetiic acid, omega-Phenylacetate, organic white solid, w-Phenylacetic acid, Phenylacetate, XIX, 2-phenyl-acetic acid, Phenylacetic acid, 99%, Phenyl-13C6-acetic acid, bmse000220, Epitope ID:116202, EC 203-148-6, SCHEMBL1459, 4-09-00-01614 (Beilstein Handbook Reference), SCHEMBL138456, SCHEMBL142531, SCHEMBL238714, PHENYLACETIC ACID [MI], SCHEMBL1197014, SCHEMBL1521437, SCHEMBL4622128, SCHEMBL4622707, SCHEMBL4623295, SCHEMBL8009011, PHENYLACETIC ACID [FCC], PHENYLACETIC ACID [FHFI], PHENYLACETIC ACID [HSDB], BDBM16419, Tropicamide Impurity D CRS - *, QCA53827, YWB02054, Phenylacetic acid_GurudeebanSatyavani, Tox21_113042, Tox21_200533, NSC139637, Phenylacetic acid, natural, >=99%, SBB058199, STK297835, Phenylacetic acid, analytical standard, AKOS000291351, Tox21_113042_1, DB09269, DL-0063, FP31793, 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, ST45061317, TROPICAMIDE IMPURITY D [EP IMPURITY], C07086, Q410842, BENZYLPENICILLIN SODIUM IMPURITY B [EP IMPURITY], BENZYLPENICILLIN POTASSIUM IMPURITY B [EP IMPURITY], PROCAINE BENZYLPENICILLIN IMPURITY E [EP IMPURITY], 8727557E-AA75-49E9-8E5A-7A2412D71888, Benzylpenicillin (procaine) monohydrate Impurity E [EP Impurity], 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
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Leaflets on distillation in-vacuo; plates, tablets from petroleum ether
color: Leaflets on distillation in-vacuo; plates, tablets from petroleum ether
odor: Floral odor
boiling_point: 265.5 deg at 760 mm Hg
melting_point: 76.7 °C
density: 1.091 at 77 °C/4 °C
solubility: In water, 1.73X10+4 mg/L at 25 °C
flash_point: 132 °C (270 °F)
vapor_pressure: 0.0038 [mmHg]
Descriptions:
pubchem: Phenylacetic acid is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as an auxin, a toxin, a plant growth retardant, an allergen, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite, an Escherichia coli metabolite, a human metabolite and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It is a member of benzenes, a monocarboxylic acid and a member of phenylacetic acids. It is functionally related to an acetic acid. It is a conjugate acid of a phenylacetate.
chebi: A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.
chembl: PHENYLACETIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Phenylacetic acid (conjugate base phenylacetate), also known by various synonyms, is an organic compound containing a phenyl functional group and a carboxylic acid functional group. It is a white solid with a strong honey-like odor. Endogenously, it is a catabolite of phenylalanine. As a commercial chemical, because it can be used in the illicit production of phenylacetone (used in the manufacture of substituted amphetamines), it is subject to controls in countries including the United States and China.