N-(3-chlorophenyl)-3-oxobutanamide

• ChemBase ID: 76615
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: N(c1cccc(c1)Cl)C(=O)CC(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CC(=O)C
• InChI: InChI=1S/C10H10ClNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)
• InChIKey: MTPKMGABYQNMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-oxobutanamide
• Synonyms: Acetoacetic acid 3-chloroanilide; N-(3-Chlorophenyl)-3-oxobutanamide; N-(3-Chloro-phenyl)-3-oxo-butyramide

Database IDs

• CAS Number: 2415-87-4
• MDL Number: MFCD00018440
• PubChem SID: 162041519
• PubChem CID: 75487

CALCULATED PROPERTIES

• Acid pKa: 10.640276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0368516
• LogD (pH = 7.4): 2.0366054
• Log P: 2.0368547
• Molar Refractivity: 55.621 cm^3
• Polarizability: 20.864317 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.773

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%