2-bromo-N-(2-methylphenyl)acetamide

• ChemBase ID: 56095
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: C(C(=O)Nc1ccccc1C)Br
• Canonical SMILES: BrCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C9H10BrNO/c1-7-4-2-3-5-8(7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: AYLPWFVMBCQRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5332-69-4
• MDL Number: MFCD06149126
• PubChem SID: 162060858
• PubChem CID: 219347

CALCULATED PROPERTIES

• Acid pKa: 13.818338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4472167
• LogD (pH = 7.4): 2.4472165
• Log P: 2.4472167
• Molar Refractivity: 53.6989 cm^3
• Polarizability: 19.69348 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