5-phenylpyridine-2-carbonitrile

• ChemBase ID: 101364
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: N#Cc1ncc(c2ccccc2)cc1
• Canonical SMILES: N#Cc1ccc(cn1)c1ccccc1
• InChI: InChI=1S/C12H8N2/c13-8-12-7-6-11(9-14-12)10-4-2-1-3-5-10/h1-7,9H
• InChIKey: FOMAKWRPGGQFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-phenylpyridine-2-carbonitrile
• Synonyms: 5-phenylpyridine-2-carbonitrile

Database IDs

• CAS Number: 39065-45-7
• MDL Number: MFCD01876223
• PubChem SID: 162087928
• PubChem CID: 935276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6447406
• LogD (pH = 7.4): 2.644745
• Log P: 2.6447453
• Molar Refractivity: 54.3869 cm^3
• Polarizability: 22.309374 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%