N-(2-bromo-4-chlorophenyl)acetamide

• ChemBase ID: 57314
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: N(c1c(cc(cc1)Cl)Br)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Br)Cl
• InChI: InChI=1S/C8H7BrClNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
• InChIKey: FXRJRUAYMSVQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-chlorophenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-4-chlorophenyl)acetamide
• Synonyms: N-(2-Bromo-4-chlorophenyl)acetamide

Database IDs

• CAS Number: 57045-85-9
• MDL Number: MFCD00040851
• PubChem SID: 162062077
• PubChem CID: 282685

CALCULATED PROPERTIES

• Acid pKa: 13.076683
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5837536
• LogD (pH = 7.4): 2.5837526
• Log P: 2.5837536
• Molar Refractivity: 53.3486 cm^3
• Polarizability: 20.01583 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false