1-[6-(chloromethyl)pyridin-2-yl]ethan-1-one

• ChemBase ID: 802144
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=O)(C)c1nc(ccc1)CCl
• Canonical SMILES: ClCc1cccc(n1)C(=O)C
• InChI: InChI=1S/C8H8ClNO/c1-6(11)8-4-2-3-7(5-9)10-8/h2-4H,5H2,1H3
• InChIKey: YQKSTWSKIKGDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(chloromethyl)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(chloromethyl)pyridin-2-yl]ethanone
• Synonyms: 1-[6-(CHLOROMETHYL)-2-PYRIDINYL]-ETHANONE

Database IDs

• CAS Number: 135450-44-1

CALCULATED PROPERTIES

• Acid pKa: 14.954045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.367705
• LogD (pH = 7.4): 1.3677841
• Log P: 1.3677852
• Molar Refractivity: 43.2766 cm^3
• Polarizability: 16.848389 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%