2-(5-chloro-4-methylpyridin-2-yl)acetonitrile

• ChemBase ID: 807329
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: C(C#N)c1ncc(c(c1)C)Cl
• Canonical SMILES: Cc1cc(CC#N)ncc1Cl
• InChI: InChI=1S/C8H7ClN2/c1-6-4-7(2-3-10)11-5-8(6)9/h4-5H,2H2,1H3
• InChIKey: PNMFQZXRLOFNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-4-methylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-chloro-4-methylpyridin-2-yl)acetonitrile
• Synonyms: (5-CHLORO-4-METHYL-PYRIDIN-2-YL)-ACETONITRILE

Database IDs

• CAS Number: 886365-14-6

CALCULATED PROPERTIES

• Acid pKa: 12.28314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9521234
• LogD (pH = 7.4): 1.9545499
• Log P: 1.954587
• Molar Refractivity: 43.662 cm^3
• Polarizability: 16.6107 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%