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Substance Name: 3-Oxo-3-phenylpropene
RN: 768-03-6
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N

Note

  • Active-site directed irreversible hydroxynitrile lyase inhibitor.

Classification Code

  • Tumor Data

Molecular Formula

  • C9-H8-O

Molecular Weight

  • 132.161
 
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Names and Synonyms

Name of Substance

  • 3-Oxo-3-phenylpropene

Synonyms

  • 2-Propenophenone
  • 4-07-00-00995 (Beilstein Handbook Reference)
  • Acetophenone, 2-methylene-
  • Acrylophenone
  • BRN 0635987
  • EINECS 212-190-4
  • Ethylene, benzoyl-
  • Ketone, phenyl vinyl
  • NSC 174109
  • Phenyl vinyl ketone
  • Phenylvinyl ketone
  • Phenylvinylketone
  • Vinyl phenyl ketone

Systematic Names

  • 1-Phenyl-2-propen-1-one
  • 2-Propen-1-one, 1-phenyl- (9CI)
  • Acrylophenone (8CI)
  • Ketone, phenyl vinyl

Registry Numbers

CAS Registry Number

  • 768-03-6

System Generated Number

  • 0000768036

Structure Descriptors

InChI

1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2

InChIKey

KUIZKZHDMPERHR-UHFFFAOYSA-N

Smiles

c1(C(C=C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 26mg/kg (26mg/kg)   Journal fuer Praktische Chemie. Vol. 325, Pg. 55, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.88 (none)   EXP
Water Solubility 2240 mg/L 25 EST
Vapor Pressure 0.238 mm Hg 25 EST
Henry's Law Constant 5.17E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.10E-11 cm3/molecule-sec 25 EST

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