3-phenylpyridine-2-carbonitrile

• ChemBase ID: 294265
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: N#Cc1ncccc1c1ccccc1
• Canonical SMILES: N#Cc1ncccc1c1ccccc1
• InChI: InChI=1S/C12H8N2/c13-9-12-11(7-4-8-14-12)10-5-2-1-3-6-10/h1-8H
• InChIKey: ZSNUPFREOOEHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyridine-2-carbonitrile
• IUPAC Traditional name: 3-phenylpyridine-2-carbonitrile
• Synonyms: 3-Phenylpicolinonitrile

Database IDs

• CAS Number: 39065-43-5
• MDL Number: MFCD07437900
• PubChem SID: 180679796
• PubChem CID: 13415152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6447368
• LogD (pH = 7.4): 2.644745
• Log P: 2.6447453
• Molar Refractivity: 54.3869 cm^3
• Polarizability: 22.314037 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%