2-(6-chloro-2-methylpyridin-3-yl)acetonitrile

• ChemBase ID: 242312
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1c(c(ccc1Cl)CC#N)C
• Canonical SMILES: N#CCc1ccc(nc1C)Cl
• InChI: InChI=1S/C8H7ClN2/c1-6-7(4-5-10)2-3-8(9)11-6/h2-3H,4H2,1H3
• InChIKey: ZVYOSVOFFJPAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-methylpyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-chloro-2-methylpyridin-3-yl)acetonitrile
• Synonyms: 2-(6-chloro-2-methylpyridin-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD09924248
• PubChem SID: 164298222
• PubChem CID: 55268277

CALCULATED PROPERTIES

• Acid pKa: 12.865533
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4068066
• LogD (pH = 7.4): 1.4068604
• Log P: 1.4068626
• Molar Refractivity: 44.6456 cm^3
• Polarizability: 16.658068 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%