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Substance Name: p-Nitrophenylacetic acid
RN: 104-03-0
UNII: KLB4P626RE
InChIKey: YBADLXQNJCMBKR-UHFFFAOYSA-N

Note

  • Don't confuse with 4-Nitrophenyl acetate, which is the ester of phenol and acetic acid.

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C8-H7-N-O4

Molecular Weight

  • 181.1463
 
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Names and Synonyms

Name of Substance

  • 4-Nitrophenylacetic acid
  • p-Nitrophenylacetic acid

Synonyms

  • (4-Nitrophenyl)acetic acid
  • (p-Nitrophenyl)acetic acid
  • 2-(4-Nitrophenoxy)acetic acid
  • 2-(p-Nitrophenyl)acetic acid
  • 4-Nitrobenzeneacetic acid
  • 4-Nitrophenylacetic acid
  • AI3-15093
  • CCRIS 2338
  • EINECS 203-168-5
  • NSC 5398
  • UNII-KLB4P626RE

Systematic Names

  • 4-Nitrophenylacetic acid
  • Acetic acid, (p-nitrophenyl)-
  • Benzeneacetic acid, 4-nitro-
  • p-Nitrophenylacetic acid

Registry Numbers

CAS Registry Number

  • 104-03-0

FDA UNII

  • KLB4P626RE

System Generated Number

  • 0000104030

Structure Descriptors

InChI

1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)

InChIKey

YBADLXQNJCMBKR-UHFFFAOYSA-N

Smiles

O=C(O)Cc1ccc([N+]([O-])=O)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 830mg/kg (830mg/kg)   Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 154 deg C   EXP
pKa Dissociation Constant 3.85 (none) 25 EXP
log P (octanol-water) 1.39 (none)   EXP
Water Solubility 3570 mg/L 25 EST
Vapor Pressure 2.91E-05 mm Hg 25 EST
Henry's Law Constant 1.74E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.62E-12 cm3/molecule-sec 25 EST

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