N-(3-chloro-4-methylphenyl)-3-oxobutanamide

• ChemBase ID: 229195
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(CC(=O)C)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)CC(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-7-3-4-9(6-10(7)12)13-11(15)5-8(2)14/h3-4,6H,5H2,1-2H3,(H,13,15)
• InChIKey: WDKGZXXHULCYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-3-oxobutanamide
• Synonyms: N-(3-Chloro-4-methyl-phenyl)-3-oxo-butyramide

Database IDs

• CAS Number: 52793-03-0
• MDL Number: MFCD01001271
• PubChem SID: 164285105
• PubChem CID: 879366

CALCULATED PROPERTIES

• Acid pKa: 10.684333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5502734
• LogD (pH = 7.4): 2.5500507
• Log P: 2.5502763
• Molar Refractivity: 60.6622 cm^3
• Polarizability: 22.621235 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%