1-(6-chloropyridin-2-yl)ethan-1-one

• ChemBase ID: 807306
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: C(=O)(C)c1nc(ccc1)Cl
• Canonical SMILES: Clc1cccc(n1)C(=O)C
• InChI: InChI=1S/C7H6ClNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
• InChIKey: KFBYRBFYHOJYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)ethanone
• Synonyms: 1-(6-CHLOROPYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 152356-57-5

CALCULATED PROPERTIES

• Acid pKa: 14.874053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.523293
• LogD (pH = 7.4): 1.523293
• Log P: 1.5232931
• Molar Refractivity: 39.798 cm^3
• Polarizability: 15.128299 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%