1-(2-chloro-6-methylpyridin-4-yl)ethan-1-one

• ChemBase ID: 814698
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=O)(C)c1cc(nc(c1)C)Cl
• Canonical SMILES: Cc1nc(Cl)cc(c1)C(=O)C
• InChI: InChI=1S/C8H8ClNO/c1-5-3-7(6(2)11)4-8(9)10-5/h3-4H,1-2H3
• InChIKey: NGAADBYBVYLBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylpyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-6-methylpyridin-4-yl)ethanone
• Synonyms: 1-(2-chloro-6-methylpyridin-4-yl)ethanone

Database IDs

• CAS Number: 890406-52-7

CALCULATED PROPERTIES

• Acid pKa: 15.725859
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2688117
• LogD (pH = 7.4): 1.2688129
• Log P: 1.2688129
• Molar Refractivity: 44.7615 cm^3
• Polarizability: 16.881998 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%