2-(4-chloro-6-methylpyridin-2-yl)acetonitrile

• ChemBase ID: 807220
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: C(C#N)c1nc(cc(c1)Cl)C
• Canonical SMILES: N#CCc1cc(Cl)cc(n1)C
• InChI: InChI=1S/C8H7ClN2/c1-6-4-7(9)5-8(11-6)2-3-10/h4-5H,2H2,1H3
• InChIKey: RXZLFPJWDQZFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-6-methylpyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-chloro-6-methylpyridin-2-yl)acetonitrile
• Synonyms: (4-CHLORO-6-METHYL-PYRIDIN-2-YL)-ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 11.9637575
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5643777
• LogD (pH = 7.4): 1.5724188
• Log P: 1.5725358
• Molar Refractivity: 43.2123 cm^3
• Polarizability: 16.601078 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%