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Substance Name: Phenylacetic acid
RN: 103-82-2
UNII: ER5I1W795A
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N

Note

  • Associated with the inhibition of p21(ras) isoprenylation.

Molecular Formula

  • C8-H8-O2

Molecular Weight

  • 136.149
 

Classification Codes

  • Antimetabolites
  • Antimetabolites, Antineoplastic
  • Antineoplastic Agents
  • Noxae
  • Reproductive Effect
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Names and Synonyms

Name of Substance

  • Phenylacetic acid

Synonyms

  • 2-Phenylacetic acid
  • 4-09-00-01614 (Beilstein Handbook Reference)
  • Acetic acid, phenyl-
  • AI3-08920
  • alpha-Toluic acid
  • Benzenacetic acid
  • Benzeneacetic acid
  • Benzylcarboxylic acid
  • BRN 1099647
  • EC 203-148-6
  • EINECS 203-148-6
  • FEMA No. 2878
  • HSDB 5010
  • Kyselina fenyloctova
  • Kyselina fenyloctova [Czech]
  • NSC 125718
  • Phenylacetic acid
  • Phenylacetic acid (natural)
  • Phenylethanoic acid
  • Phenyllacetic acid
  • UNII-ER5I1W795A

Systematic Names

  • Acetic acid, phenyl-
  • Benzeneacetic acid
  • Phenylacetic acid

Superlist Name

  • Phenylacetic acid

Registry Numbers

CAS Registry Number

  • 103-82-2

FDA UNII

  • ER5I1W795A

Related Registry Numbers

  • 114-70-5 (hydrochloride salt)
  • 13005-36-2 (potassium salt)
  • 52009-49-1 (calcium salt)
  • 7188-16-1 (ammonium salt)

System Generated Number

  • 0000103822

Structure Descriptors

InChI

1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChIKey

WLJVXDMOQOGPHL-UHFFFAOYSA-N

Smiles

c1(ccccc1)CC(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2250mg/kg (2250mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse LD50 intraperitoneal 2270mg/kg (2270mg/kg)   Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
mouse LD50 oral 2250mg/kg (2250mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse LD50 subcutaneous 1500mg/kg (1500mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 901, 1975.
rat LD50 intraperitoneal 1600mg/kg (1600mg/kg)   Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973.
rat LD50 oral 2250mg/kg (2250mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 76.7 deg C   EXP
Boiling Point 265.5 deg C   EXP
pKa Dissociation Constant 4.31 (none)   EXP
log P (octanol-water) 1.41 (none)   EXP
Water Solubility 1.66E+04 mg/L 20 EXP
Henry's Law Constant 4.10E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.45E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.