1-(4-chloropyridin-3-yl)ethan-1-one

• ChemBase ID: 815703
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: C(=O)(C)c1cnccc1Cl
• Canonical SMILES: CC(=O)c1cnccc1Cl
• InChI: InChI=1S/C7H6ClNO/c1-5(10)6-4-9-3-2-7(6)8/h2-4H,1H3
• InChIKey: NTNGUMAHAAURPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloropyridin-3-yl)ethanone
• Synonyms: 1-(4-chloropyridin-3-yl)ethanone

Database IDs

• CAS Number: 116922-73-7

CALCULATED PROPERTIES

• Acid pKa: 15.06471
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9159437
• LogD (pH = 7.4): 0.9172489
• Log P: 0.9172656
• Molar Refractivity: 39.1087 cm^3
• Polarizability: 15.079296 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%