1-(2,6-dichloropyridin-3-yl)ethan-1-one

• ChemBase ID: 65440
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: c1(c(ccc(n1)Cl)C(=O)C)Cl
• Canonical SMILES: CC(=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c1-4(11)5-2-3-6(8)10-7(5)9/h2-3H,1H3
• InChIKey: XOEFQKGFPDZVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dichloropyridin-3-yl)ethanone
• Synonyms: 1-(2,6-Dichloropyridin-3-yl)ethan-1-one; 1-(2,6-Dichloropyridin-3-yl)ethanone

Database IDs

• CAS Number: 412018-50-9
• MDL Number: MFCD11847148
• PubChem SID: 162031179
• PubChem CID: 53402463

CALCULATED PROPERTIES

• Acid pKa: 15.136297
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9616646
• LogD (pH = 7.4): 1.9616646
• Log P: 1.9616646
• Molar Refractivity: 46.0361 cm^3
• Polarizability: 17.139587 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34 °C; 32-34°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%; 98%