N-[4-(2-chloroacetyl)phenyl]-2,2-dimethylpropanamide

• ChemBase ID: 242011
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)C(C)(C)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H16ClNO2/c1-13(2,3)12(17)15-10-6-4-9(5-7-10)11(16)8-14/h4-7H,8H2,1-3H3,(H,15,17)
• InChIKey: JPRPQXWYQYKBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]-2,2-dimethylpropanamide
• Synonyms: N-[4-(chloroacetyl)phenyl]-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD06368748
• PubChem SID: 164297921
• PubChem CID: 2446561

CALCULATED PROPERTIES

• Acid pKa: 13.347042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.105484
• LogD (pH = 7.4): 3.1054835
• Log P: 3.105484
• Molar Refractivity: 69.7794 cm^3
• Polarizability: 26.298254 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.419

Product Information

• Purity: 95%