2-bromo-N-(3-chlorophenyl)acetamide

• ChemBase ID: 56117
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: C(C(=O)Nc1cc(ccc1)Cl)Br
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C8H7BrClNO/c9-5-8(12)11-7-3-1-2-6(10)4-7/h1-4H,5H2,(H,11,12)
• InChIKey: JUHGYNTUFGSUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-chlorophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(3-chlorophenyl)acetamide
• Synonyms: 2-Bromo-N-(3-chlorophenyl)acetamide

Database IDs

• CAS Number: 41964-65-2
• MDL Number: MFCD00719259
• PubChem SID: 162060880
• PubChem CID: 532212

CALCULATED PROPERTIES

• Acid pKa: 13.371008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.53784
• LogD (pH = 7.4): 2.5378394
• Log P: 2.53784
• Molar Refractivity: 53.4625 cm^3
• Polarizability: 19.92894 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