2-(6-phenylpyridin-2-yl)acetonitrile

• ChemBase ID: 797284
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: C(C#N)c1nc(ccc1)c1ccccc1
• Canonical SMILES: N#CCc1cccc(n1)c1ccccc1
• InChI: InChI=1S/C13H10N2/c14-10-9-12-7-4-8-13(15-12)11-5-2-1-3-6-11/h1-8H,9H2
• InChIKey: GJXDWKSJFBRDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-phenylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-phenylpyridin-2-yl)acetonitrile
• Synonyms: 2-(6-Phenylpyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 794522-71-7

CALCULATED PROPERTIES

• Acid pKa: 12.360798
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8661995
• LogD (pH = 7.4): 2.870141
• Log P: 2.8701966
• Molar Refractivity: 58.5802 cm^3
• Polarizability: 23.989641 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%