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Substance Name: 2-Acetylnitrobenzene
RN: 577-59-3
UNII: 52L53K4X3O
InChIKey: SUGXZLKUDLDTKX-UHFFFAOYSA-N

Classification Codes

  • Mutation Data
  • TSCA Flag PMN (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C8-H7-N-O3

Molecular Weight

  • 165.147
 
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Names and Synonyms

Name of Substance

  • 2-Acetylnitrobenzene

Synonyms

  • 1-(2-Nitrophenyl)ethanone
  • 2'-Nitroacetophenone
  • 2-Acetylnitrobenzene
  • 2-Nitroacetophenone
  • 4-07-00-00655 (Beilstein Handbook Reference)
  • BRN 1102322
  • CCRIS 2329
  • EINECS 209-414-8
  • Methyl 2-nitrophenyl ketone
  • NSC 3641
  • o-Nitroacetophenone
  • UNII-52L53K4X3O

Systematic Names

  • 2'-Nitroacetophenone
  • Acetophenone, 2'-nitro-
  • Ethanone, 1-(2-nitrophenyl)-
  • o-Nitroacetophenone

Registry Numbers

CAS Registry Number

  • 577-59-3

FDA UNII

  • 52L53K4X3O

System Generated Number

  • 0000577593

Structure Descriptors

InChI

1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3

InChIKey

SUGXZLKUDLDTKX-UHFFFAOYSA-N

Smiles

c1(c(cccc1)[N+](=O)[O-])C(C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 skin > 20gm/kg (20000mg/kg)   Pesticide & Toxic Chemical News. Vol. 9(44), Pg. 6, 1981.
mouse LD50 oral 800mg/kg (800mg/kg)   Pesticide & Toxic Chemical News. Vol. 9(44), Pg. 6, 1981.
rat LD50 oral 1600mg/kg (1600mg/kg)   Pesticide & Toxic Chemical News. Vol. 9(44), Pg. 6, 1981.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 28.5 deg C   EXP
log P (octanol-water) 1.28 (none)   EXP
Water Solubility 2130 mg/L 25 EST
Vapor Pressure 2.40E-03 mm Hg 25 EST
Henry's Law Constant 3.87E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.57E-13 cm3/molecule-sec 25 EST

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