2-(4-methylpyridin-2-yl)acetonitrile

• ChemBase ID: 796746
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: C(C#N)c1nccc(c1)C
• Canonical SMILES: Cc1cc(CC#N)ncc1
• InChI: InChI=1S/C8H8N2/c1-7-3-5-10-8(6-7)2-4-9/h3,5-6H,2H2,1H3
• InChIKey: AEGDUGKVESUBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methylpyridin-2-yl)acetonitrile
• Synonyms: 2-(4-Methylpyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 38746-50-8

CALCULATED PROPERTIES

• Acid pKa: 12.399544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2528607
• LogD (pH = 7.4): 1.3491406
• Log P: 1.3505423
• Molar Refractivity: 38.8572 cm^3
• Polarizability: 14.712902 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%