N-(2-chlorophenyl)-3-oxobutanamide

• ChemBase ID: 71472
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1cccc(c1Cl)NC(=O)CC(=O)C
• Canonical SMILES: O=C(Nc1ccccc1Cl)CC(=O)C
• InChI: InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: BFVHBHKMLIBQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-oxobutanamide
• Synonyms: N-(2-Chlorophenyl)-3-oxobutanamide

Database IDs

• CAS Number: 93-70-9; 31844-92-5
• MDL Number: MFCD00018224
• PubChem SID: 162037058
• PubChem CID: 7156

CALCULATED PROPERTIES

• Acid pKa: 10.520563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0368507
• LogD (pH = 7.4): 2.0365264
• Log P: 2.0368547
• Molar Refractivity: 55.621 cm^3
• Polarizability: 20.876148 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%