2-bromo-2-methyl-N-phenylpropanamide

• ChemBase ID: 236577
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(=O)(Nc1ccccc1)C(Br)(C)C
• Canonical SMILES: O=C(C(Br)(C)C)Nc1ccccc1
• InChI: InChI=1S/C10H12BrNO/c1-10(2,11)9(13)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)
• InChIKey: PLMADUFDYDHKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-methyl-N-phenylpropanamide
• IUPAC Traditional name: 2-bromo-2-methyl-N-phenylpropanamide
• Synonyms: 2-bromo-2-methyl-N-phenylpropanamide

Database IDs

• MDL Number: MFCD02751707
• PubChem SID: 164292487
• PubChem CID: 94835

CALCULATED PROPERTIES

• Acid pKa: 13.414058
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9353254
• LogD (pH = 7.4): 2.935325
• Log P: 2.9353254
• Molar Refractivity: 57.8649 cm^3
• Polarizability: 21.583197 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%