4-(pyridin-2-yl)benzonitrile

• ChemBase ID: 797124
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: c1(ccc(cc1)c1ncccc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C12H8N2/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-8H
• InChIKey: CCMRFUCSFRRPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)benzonitrile
• IUPAC Traditional name: 4-(pyridin-2-yl)benzonitrile
• Synonyms: 4-(Pyridin-2-yl)benzonitrile

Database IDs

• CAS Number: 32111-34-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6148307
• LogD (pH = 7.4): 2.6443546
• Log P: 2.6447453
• Molar Refractivity: 54.3869 cm^3
• Polarizability: 22.303545 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%