1-(2,4-dichloropyridin-3-yl)ethan-1-one

• ChemBase ID: 239094
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: c1(c(nccc1Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1c(Cl)ccnc1Cl
• InChI: InChI=1S/C7H5Cl2NO/c1-4(11)6-5(8)2-3-10-7(6)9/h2-3H,1H3
• InChIKey: SDXMFHWBWDBSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dichloropyridin-3-yl)ethanone
• Synonyms: 1-(2,4-dichloropyridin-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11847304
• PubChem SID: 164295004
• PubChem CID: 53402442

CALCULATED PROPERTIES

• Acid pKa: 14.628115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7414871
• LogD (pH = 7.4): 1.7414874
• Log P: 1.7414874
• Molar Refractivity: 44.9748 cm^3
• Polarizability: 17.094982 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%