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Substance Name: 3-Benzoylpyridine
RN: 5424-19-1
UNII: 2A1326450X
InChIKey: RYMBAPVTUHZCNF-UHFFFAOYSA-N

Note

  • Decomposition product of the soman antidote HGG-12.

Molecular Formula

  • C12-H9-N-O

Molecular Weight

  • 183.209
 
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Names and Synonyms

Name of Substance

  • 3-Benzoylpyridine

Synonyms

  • 3-Benzoylpyridine
  • 3-Pyridyl phenyl ketone
  • 5-21-08-00572 (Beilstein Handbook Reference)
  • BRN 0120234
  • EINECS 226-561-3
  • NSC 13190
  • Phenyl 3-pyridyl ketone
  • Pyridine, 3-benzoyl-
  • UNII-2A1326450X

Systematic Names

  • Ketone, phenyl 3-pyridyl
  • Methanone, phenyl-3-pyridinyl- (9CI)
  • Phenyl 3-pyridyl ketone

Registry Numbers

CAS Registry Number

  • 5424-19-1

FDA UNII

  • 2A1326450X

System Generated Number

  • 0005424191

Structure Descriptors

InChI

1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H

InChIKey

RYMBAPVTUHZCNF-UHFFFAOYSA-N

Smiles

c1(C(c2cccnc2)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 460mg/kg (460mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 551, 1971.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 36-40 deg C   EXP
Boiling Point 307 deg C   EXP
log P (octanol-water) 1.88 (none)   EXP
Water Solubility 1320 mg/L 25 EST
Vapor Pressure 3.67E-04 mm Hg 25 EST
Henry's Law Constant 2.54E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.11E-12 cm3/molecule-sec 25 EST

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