2-phenylpyridine-3-carbonitrile

• ChemBase ID: 294323
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: N#Cc1c(c2ccccc2)nccc1
• Canonical SMILES: N#Cc1cccnc1c1ccccc1
• InChI: InChI=1S/C12H8N2/c13-9-11-7-4-8-14-12(11)10-5-2-1-3-6-10/h1-8H
• InChIKey: VLXSSSFLMFXUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39065-49-1
• MDL Number: MFCD02929371
• PubChem SID: 180679854
• PubChem CID: 18177687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.644727
• LogD (pH = 7.4): 2.644745
• Log P: 2.6447453
• Molar Refractivity: 54.3869 cm^3
• Polarizability: 22.310349 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%