2-(6-methylpyridin-2-yl)acetonitrile

• ChemBase ID: 796729
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: C(C#N)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CC#N
• InChI: InChI=1S/C8H8N2/c1-7-3-2-4-8(10-7)5-6-9/h2-4H,5H2,1H3
• InChIKey: UEBREBAKASRNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methylpyridin-2-yl)acetonitrile
• Synonyms: 2-(6-Methylpyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 14993-80-7

CALCULATED PROPERTIES

• Acid pKa: 12.496144
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87833947
• LogD (pH = 7.4): 0.9672195
• Log P: 0.968491
• Molar Refractivity: 38.4075 cm^3
• Polarizability: 14.714728 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%