N-[4-(2-chloroacetyl)phenyl]-2-methylpropanamide

• ChemBase ID: 122444
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)C(C)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C12H14ClNO2/c1-8(2)12(16)14-10-5-3-9(4-6-10)11(15)7-13/h3-6,8H,7H2,1-2H3,(H,14,16)
• InChIKey: SRCHFZSYXCYZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]-2-methylpropanamide
• Synonyms: N-(4-(2-chloroacetyl)phenyl)isobutyramide; N-[4-(chloroacetyl)phenyl]-2-methylpropanamide

Database IDs

• MDL Number: MFCD06380394
• PubChem SID: 162216797
• PubChem CID: 2468243

CALCULATED PROPERTIES

• Acid pKa: 13.478578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5494697
• LogD (pH = 7.4): 2.5494692
• Log P: 2.5494697
• Molar Refractivity: 65.2784 cm^3
• Polarizability: 24.463192 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%