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

• ChemBase ID: 814238
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: C(=O)(C)c1c(c(ncc1)Cl)Cl
• Canonical SMILES: CC(=O)c1ccnc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c1-4(11)5-2-3-10-7(9)6(5)8/h2-3H,1H3
• InChIKey: IXDANMREKXUWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196157-52-4

CALCULATED PROPERTIES

• Acid pKa: 15.234512
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7414874
• LogD (pH = 7.4): 1.7414874
• Log P: 1.7414874
• Molar Refractivity: 44.9748 cm^3
• Polarizability: 17.118362 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%