N-(4-acetylphenyl)-3-chloro-2,2-dimethylpropanamide

• ChemBase ID: 42098
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(C(CCl)(C)C)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: ClCC(C(=O)Nc1ccc(cc1)C(=O)C)(C)C
• InChI: InChI=1S/C13H16ClNO2/c1-9(16)10-4-6-11(7-5-10)15-12(17)13(2,3)8-14/h4-7H,8H2,1-3H3,(H,15,17)
• InChIKey: RFWDCYIKIBSEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-chloro-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-chloro-2,2-dimethylpropanamide
• Synonyms: N-(4-Acetylphenyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00793413
• PubChem SID: 162046861
• PubChem CID: 2764266

CALCULATED PROPERTIES

• Acid pKa: 13.332297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6419609
• LogD (pH = 7.4): 2.6419604
• Log P: 2.6419609
• Molar Refractivity: 69.8519 cm^3
• Polarizability: 26.29716 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%