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Substance Name: 4-Pyridinecarbonitrile
RN: 100-48-1
UNII: BY3226D010
InChIKey: GPHQHTOMRSGBNZ-UHFFFAOYSA-N

Note

  • Spectroscopic probe for cytochrome P450 BM3.

Molecular Formula

  • C6-H4-N2

Molecular Weight

  • 104.112
 
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Names and Synonyms

Name of Substance

  • 4-Pyridinecarbonitrile

Synonyms

  • 4-Cyanopyridine
  • 4-Pyridinenitrile
  • AI3-19232
  • EINECS 202-856-2
  • gamma-Cyanopyridine
  • Isonicotinic acid nitrile
  • NSC 60681
  • UNII-BY3226D010

Systematic Names

  • 4-Pyridinecarbonitrile
  • Isonicotinonitrile

Registry Numbers

CAS Registry Number

  • 100-48-1

FDA UNII

  • BY3226D010

System Generated Number

  • 0000100481

Structure Descriptors

InChI

1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H

InChIKey

GPHQHTOMRSGBNZ-UHFFFAOYSA-N

Smiles

c1(ccncc1)C#N

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 79 deg C   EXP
Boiling Point 213.5 deg C   EXP
pKa Dissociation Constant 1.9 (none)   EXP
log P (octanol-water) 0.46 (none)   EXP
Water Solubility 4.00E+04 mg/L 20 EXP
Vapor Pressure 0.314 mm Hg 25 EST
Henry's Law Constant 9.29E-07 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 6.53E-14 cm3/molecule-sec 25 EST

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