N-(3-bromo-4-methylphenyl)acetamide

• ChemBase ID: 816253
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: CC(=O)Nc1cc(c(cc1)C)Br
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Br)C
• InChI: InChI=1S/C9H10BrNO/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: KEVGOMKRAFQTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromo-4-methylphenyl)acetamide
• IUPAC Traditional name: N-(3-bromo-4-methylphenyl)acetamide
• Synonyms: N-(3-BROMO-4-METHYLPHENYL)ACETAMIDE

Database IDs

• CAS Number: 40371-61-7

CALCULATED PROPERTIES

• Acid pKa: 14.479634
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4931302
• LogD (pH = 7.4): 2.4931302
• Log P: 2.4931302
• Molar Refractivity: 53.585 cm^3
• Polarizability: 19.780762 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%