1-(2-chloropyridin-3-yl)ethan-1-one

• ChemBase ID: 43392
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(c(nccc1)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1cccnc1Cl
• InChI: InChI=1S/C7H6ClNO/c1-5(10)6-3-2-4-9-7(6)8/h2-4H,1H3
• InChIKey: WIWIOUAFBHZLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)ethanone
• Synonyms: 1-(2-chloro-3-pyridinyl)ethanone; 1-(2-Chloro-3-pyridinyl)-1-ethanone; 1-(2-Chloropyridin-3-yl)ethanone; 1-(2-chloropyridin-3-yl)ethan-1-one

Database IDs

• CAS Number: 55676-21-6
• MDL Number: MFCD03840751
• PubChem SID: 162048155
• PubChem CID: 10942697

CALCULATED PROPERTIES

• Acid pKa: 15.104175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1374408
• LogD (pH = 7.4): 1.1374427
• Log P: 1.1374427
• Molar Refractivity: 40.17 cm^3
• Polarizability: 15.136389 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 0.97

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%