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Substance Name: Deoxybenzoin
RN: 451-40-1
UNII: F17V6C9PZX
InChIKey: OTKCEEWUXHVZQI-UHFFFAOYSA-N

Molecular Formula

  • C14-H12-O

Molecular Weight

  • 196.248
 
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Names and Synonyms

Name of Substance

  • Deoxybenzoin

Synonyms

  • 1,2-Diphenylethan-1-one
  • 1,2-Diphenylethanone
  • 2-Phenylacetophenone
  • 4-07-00-01393 (Beilstein Handbook Reference)
  • AI3-10583
  • Benzoin, deoxy-
  • Benzyl phenyl ketone
  • BRN 1072876
  • Deoxybenzoin
  • Desoxybenzoin
  • EINECS 207-193-2
  • NSC 131456
  • Phenyl benzyl ketone
  • UNII-F17V6C9PZX

Systematic Names

  • Acetophenone, 2-phenyl-
  • Deoxybenzoin
  • Ethanone, 1,2-diphenyl-

Registry Numbers

CAS Registry Number

  • 451-40-1

FDA UNII

  • F17V6C9PZX

System Generated Number

  • 0000451401

Structure Descriptors

InChI

1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey

OTKCEEWUXHVZQI-UHFFFAOYSA-N

Smiles

c1(C(Cc2ccccc2)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 320mg/kg (320mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03836,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 60 deg C   EXP
Boiling Point 320 deg C   EXP
log P (octanol-water) 3.18 (none)   EXP
Water Solubility 88 mg/L 25 EST
Henry's Law Constant 7.92E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.32E-12 cm3/molecule-sec 25 EST

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