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Substance Name: 3-Acetylbenzonitrile
RN: 6136-68-1
UNII: TSJ72034P9
InChIKey: SBCFGFDAZCTSRH-UHFFFAOYSA-N

Molecular Formula

  • C9-H7-N-O

Molecular Weight

  • 145.16
 
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Names and Synonyms

Name of Substance

  • 3-Acetylbenzonitrile

Synonyms

  • EINECS 228-110-6
  • UNII-TSJ72034P9

Systematic Name

  • 3-Acetylbenzonitrile

Registry Numbers

CAS Registry Number

  • 6136-68-1

FDA UNII

  • TSJ72034P9

System Generated Number

  • 0006136681

Structure Descriptors

InChI

1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3

InChIKey

SBCFGFDAZCTSRH-UHFFFAOYSA-N

Smiles

CC(=O)c1cc(C#N)ccc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 98-100 deg C   EXP
log P (octanol-water) 1.16 (none)   EXP
Water Solubility 4420 mg/L 25 EST
Vapor Pressure 6.42E-03 mm Hg 25 EST
Henry's Law Constant 9.48E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.16E-13 cm3/molecule-sec 25 EST

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