N-(2,3-dichlorophenyl)-3-oxobutanamide

• ChemBase ID: 311411
• Molecular Formular: C10H9Cl2NO2
• Molecular Mass: 246.08996
• Monoisotopic Mass: 245.00103389
• SMILES: c1(c(NC(=O)CC(=O)C)cccc1Cl)Cl
• Canonical SMILES: CC(=O)CC(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H9Cl2NO2/c1-6(14)5-9(15)13-8-4-2-3-7(11)10(8)12/h2-4H,5H2,1H3,(H,13,15)
• InChIKey: FDTQHEASYFCFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dichlorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2,3-dichlorophenyl)-3-oxobutanamide
• Synonyms: N-(2,3-dichlorophenyl)-3-oxobutanamide

Database IDs

• CAS Number: 63896-87-7
• MDL Number: MFCD00809457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6408942
• LogD (pH = 7.4): 2.6404836
• Log P: 2.6408994
• Molar Refractivity: 60.4258 cm^3
• Polarizability: 22.838005 Å^3
• Polar Surface Area: 46.17 Å^2