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

• ChemBase ID: 814763
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(C)c1nc(cc(c1)Cl)OC
• Canonical SMILES: COc1cc(Cl)cc(n1)C(=O)C
• InChI: InChI=1S/C8H8ClNO2/c1-5(11)7-3-6(9)4-8(10-7)12-2/h3-4H,1-2H3
• InChIKey: UAQQUNKSLUJLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-89-4

CALCULATED PROPERTIES

• Acid pKa: 14.730794
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7399015
• LogD (pH = 7.4): 1.7399021
• Log P: 1.7399021
• Molar Refractivity: 45.5134 cm^3
• Polarizability: 17.628866 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%