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Substance Name: 1-Phenyl-2-nitropropene
RN: 705-60-2
InChIKey: WGSVFWFSJDAYBM-BQYQJAHWSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H9-N-O2

Molecular Weight

  • 163.175
 
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Names and Synonyms

Name of Substance

  • 1-Phenyl-2-nitropropene

Synonyms

  • (2-Nitro-1-propenyl)benzene
  • (2-Nitropropenyl)benzene
  • 1-(2-Nitropropenyl)benzene
  • 1-Phenyl-2-nitro-propylen-(1,2)
  • 1-Phenyl-2-nitro-propylen-(1,2) [German]
  • 1-Phenyl-2-nitropropene
  • 3-05-00-01189 (Beilstein Handbook Reference)
  • AI3-15487
  • Benzene, 2-nitropropenyl-
  • beta-Methyl-beta-nitrostyrene
  • BRN 1863853
  • Caswell No. 604
  • EPA Pesticide Chemical Code 056302
  • NSC 2014

Systematic Names

  • Benzene, (2-nitro-1-propenyl)-
  • Benzene, (2-nitropropenyl)- (8CI)
  • Benzene, 1-(2-nitropropenyl)-

Registry Numbers

CAS Registry Number

  • 705-60-2

System Generated Number

  • 0000705602

Structure Descriptors

InChI

1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3/b8-7+

InChIKey

WGSVFWFSJDAYBM-BQYQJAHWSA-N

Smiles

c1(\C=C(\[N+]([O-])=O)C)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 154mg/kg (154mg/kg)   Chemotherapy Vol. 11, Pg. 321, 1963.
mouse LD50 oral 1176mg/kg (1176mg/kg)   Chemotherapy Vol. 11, Pg. 321, 1963.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.
rat LDLo intraperitoneal 200mg/kg (200mg/kg)   Biochemical Pharmacology. Vol. 13, Pg. 285, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.52 (none)   EXP
Water Solubility 190 mg/L 25 EST
Vapor Pressure 7.68E-03 mm Hg 25 EST
Henry's Law Constant 5.45E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.95E-11 cm3/molecule-sec 25 EST

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