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Substance Name: 3-Cyanobenzoic acid
RN: 1877-72-1
UNII: D2GC692D78
InChIKey: GYLKKXHEIIFTJH-UHFFFAOYSA-N

Molecular Formula

  • C8-H5-N-O2

Molecular Weight

  • 147.133
 
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Names and Synonyms

Name of Substance

  • 3-Cyanobenzoic acid

Synonyms

  • 3-Carboxybenzonitrile
  • EINECS 217-511-1
  • UNII-D2GC692D78

Systematic Names

  • Benzoic acid, 3-cyano-
  • m-Cyanobenzoic acid

Registry Numbers

CAS Registry Number

  • 1877-72-1

FDA UNII

  • D2GC692D78

System Generated Number

  • 0001877721

Structure Descriptors

InChI

1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)

InChIKey

GYLKKXHEIIFTJH-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)C#N)C(O)=O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 219 deg C   EXP
pKa Dissociation Constant 3.6 (none) 20 EXP
log P (octanol-water) 1.48 (none)   EXP
Water Solubility 2310 mg/L 25 EST
Vapor Pressure 2.09E-04 mm Hg 25 EST
Henry's Law Constant 1.05E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.47E-13 cm3/molecule-sec 25 EST

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