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Substance Name: 4-((Methylnitrosoamino)methyl)benzonitrile
RN: 84174-23-2
UNII: D70BTX5V9U
InChIKey: QBSLDCANAUJINC-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C9-H9-N3-O

Molecular Weight

  • 175.19
 
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Names and Synonyms

Name of Substance

  • 4-((Methylnitrosoamino)methyl)benzonitrile

Synonyms

  • Benzonitrile, 4-((methylnitrosoamino)methyl)-
  • BRN 5518446
  • CCRIS 2573
  • N-Nitroso-N-(p-cyanobenzyl)methylamine
  • p-((Methylnitrosamino)methyl)benzonitrile
  • p-Toluonitrile, alpha-(methylnitrosoamino)-
  • UNII-D70BTX5V9U

Systematic Names

  • Benzonitrile, p-((methylnitrosamino)methyl)-
  • N-Nitroso-N-(4-cyanobenzyl)methylamine

Registry Numbers

CAS Registry Number

  • 84174-23-2

FDA UNII

  • D70BTX5V9U

System Generated Number

  • 0084174232

Structure Descriptors

InChI

1S/C9H9N3O/c1-12(11-13)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3

InChIKey

QBSLDCANAUJINC-UHFFFAOYSA-N

Smiles

c1(ccc(C#N)cc1)CN(N=O)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.95 (none)   EXP
Water Solubility 4870 mg/L 25 EST
Vapor Pressure 5.57E-05 mm Hg 25 EST
Henry's Law Constant 1.60E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.08E-11 cm3/molecule-sec 25 EST

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