2-(3-phenylpyridin-2-yl)acetonitrile

• ChemBase ID: 797356
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: C(C#N)c1ncccc1c1ccccc1
• Canonical SMILES: N#CCc1ncccc1c1ccccc1
• InChI: InChI=1S/C13H10N2/c14-9-8-13-12(7-4-10-15-13)11-5-2-1-3-6-11/h1-7,10H,8H2
• InChIKey: CRGVWXVIMVMUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(3-phenylpyridin-2-yl)acetonitrile
• Synonyms: 2-(3-Phenylpyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 1227494-24-7

CALCULATED PROPERTIES

• Acid pKa: 11.9282875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4758253
• LogD (pH = 7.4): 2.4842234
• Log P: 2.4843462
• Molar Refractivity: 58.9522 cm^3
• Polarizability: 23.988626 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%