N-(2-chloro-4-methylphenyl)-3-oxobutanamide

• ChemBase ID: 259161
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(Nc1c(cc(cc1)C)Cl)CC(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)C)CC(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-7-3-4-10(9(12)5-7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
• InChIKey: WZMYPGAPLAOSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-methylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-chloro-4-methylphenyl)-3-oxobutanamide
• Synonyms: N-(2-chloro-4-methylphenyl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD09808286
• PubChem SID: 164315071
• PubChem CID: 19091524

CALCULATED PROPERTIES

• Acid pKa: 10.56145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5502725
• LogD (pH = 7.4): 2.549977
• Log P: 2.5502763
• Molar Refractivity: 60.6622 cm^3
• Polarizability: 22.63349 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%