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Substance Name: Benzonitrile, 3-isothiocyanato-
RN: 3125-78-8
InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N

Molecular Formula

  • C8-H4-N2-S

Molecular Weight

  • 160.2
 
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Names and Synonyms

Synonym

  • m-Cyanophenyl isothiocyanate

Systematic Name

  • Benzonitrile, 3-isothiocyanato-

Registry Numbers

CAS Registry Number

  • 3125-78-8

System Generated Number

  • 0003125788

Structure Descriptors

InChI

1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H

InChIKey

UXCYPHCFQAFVFH-UHFFFAOYSA-N

Smiles

c1ccc(C#N)cc1N=C=S

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.13 (none)   EXP
Water Solubility 78.8 mg/L 25 EST
Vapor Pressure 9.53E-04 mm Hg 25 EST
Henry's Law Constant 7.55E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.78E-13 cm3/molecule-sec 25 EST

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