1-(4,6-dichloropyridin-3-yl)ethan-1-one

• ChemBase ID: 66040
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: c1(c(cc(nc1)Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c1-4(11)5-3-10-7(9)2-6(5)8/h2-3H,1H3
• InChIKey: CUSJXLAXSOGBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dichloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,6-dichloropyridin-3-yl)ethanone
• Synonyms: 1-(4,6-Dichloropyridin-3-yl)ethan-1-one; 1-(4,6-DICHLOROPYRIDIN-3-YL)ETHANONE

Database IDs

• CAS Number: 887573-44-6
• MDL Number: MFCD03265322
• PubChem SID: 162031779
• PubChem CID: 59377652

CALCULATED PROPERTIES

• Acid pKa: 15.099281
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7414873
• LogD (pH = 7.4): 1.7414874
• Log P: 1.7414874
• Molar Refractivity: 44.9748 cm^3
• Polarizability: 17.08457 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%