2-bromo-N-(3-methylphenyl)propanamide

• ChemBase ID: 35686
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(=O)(Nc1cc(ccc1)C)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1cccc(c1)C
• InChI: InChI=1S/C10H12BrNO/c1-7-4-3-5-9(6-7)12-10(13)8(2)11/h3-6,8H,1-2H3,(H,12,13)
• InChIKey: JWZPPAQMKDCYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(3-methylphenyl)propanamide
• Synonyms: 2-Bromo-N-(3-methylphenyl)propanamide

Database IDs

• CAS Number: 630119-85-6
• MDL Number: MFCD08670217
• PubChem SID: 160998993
• PubChem CID: 532258

CALCULATED PROPERTIES

• Acid pKa: 13.5563965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.015981
• LogD (pH = 7.4): 3.0159805
• Log P: 3.015981
• Molar Refractivity: 58.1928 cm^3
• Polarizability: 21.510159 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false