N-(4-bromo-3-chloro-2-methylphenyl)acetamide

• ChemBase ID: 90158
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: N(c1c(c(c(cc1)Br)Cl)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1C)Cl)Br
• InChI: InChI=1S/C9H9BrClNO/c1-5-8(12-6(2)13)4-3-7(10)9(5)11/h3-4H,1-2H3,(H,12,13)
• InChIKey: KKYLGFXKQCOIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-chloro-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-me 3-CL 4-br acetanilide
• Synonyms: N-(4-Bromo-3-chloro-2-methylphenyl)acetamide; N-Acetyl-4-bromo-3-chloro-2-methylaniline; 4'-Bromo-3'-chloro-2'-methylacetanilide

Database IDs

• PubChem SID: 162104729
• PubChem CID: 86376

CALCULATED PROPERTIES

• Acid pKa: 14.150705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.097175
• LogD (pH = 7.4): 3.097175
• Log P: 3.097175
• Molar Refractivity: 58.3898 cm^3
• Polarizability: 21.764328 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant