6-phenylpyridine-3-carbonitrile

• ChemBase ID: 78602
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: n1cc(ccc1c1ccccc1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C12H8N2/c13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11/h1-7,9H
• InChIKey: OSRYUVXCTNUGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-phenylpyridine-3-carbonitrile
• Synonyms: 6-phenylnicotinonitrile; 6-Phenylpyridine-3-carbonitrile; 3-Cyano-6-phenylpyridine; 6-Phenylnicotinonitrile 97+%

Database IDs

• CAS Number: 39065-54-8
• MDL Number: MFCD06637420
• PubChem SID: 162043365
• PubChem CID: 12576518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.644739
• LogD (pH = 7.4): 2.644745
• Log P: 2.6447453
• Molar Refractivity: 54.3869 cm^3
• Polarizability: 22.305998 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%