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

• ChemBase ID: 42162
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(C(CCl)(C)C)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: ClCC(C(=O)Nc1cccc(c1)C(=O)C)(C)C
• InChI: InChI=1S/C13H16ClNO2/c1-9(16)10-5-4-6-11(7-10)15-12(17)13(2,3)8-14/h4-7H,8H2,1-3H3,(H,15,17)
• InChIKey: IJGOLMUXPGEDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02187344
• PubChem SID: 162046925
• PubChem CID: 2764299

CALCULATED PROPERTIES

• Acid pKa: 13.545663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6419609
• LogD (pH = 7.4): 2.6419606
• Log P: 2.6419609
• Molar Refractivity: 69.8519 cm^3
• Polarizability: 26.297344 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; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%