1-(6-chloropyridin-3-yl)ethan-1-one

• ChemBase ID: 43396
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: n1c(ccc(C(=O)C)c1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C7H6ClNO/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3
• InChIKey: UXSNZYGTQTXRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)ethanone
• Synonyms: 1-(6-Chloro-3-pyridinyl)-1-ethanone; 1-(6-Chloropyridin-3-yl)ethan-1-one; 5-Acetyl-2-chloropyridine; 3-Acetyl-6-chloropyridine; 1-(6-chloropyridin-3-yl)ethan-1-one

Database IDs

• CAS Number: 36357-38-7; 55676-22-7
• MDL Number: MFCD03407343
• PubChem SID: 162048159
• PubChem CID: 2779698

CALCULATED PROPERTIES

• Acid pKa: 15.578107
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1374419
• LogD (pH = 7.4): 1.1374427
• Log P: 1.1374427
• Molar Refractivity: 40.17 cm^3
• Polarizability: 15.125192 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C; 94 - 96 °C; 94-96°C
• Hydrophobicity(logP): 1.201

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 90%; 95%; 95+%; 98%