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

• ChemBase ID: 56118
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: C(C(=O)Nc1c(cccc1)Cl)Br
• Canonical SMILES: BrCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C8H7BrClNO/c9-5-8(12)11-7-4-2-1-3-6(7)10/h1-4H,5H2,(H,11,12)
• InChIKey: WIOJXHICOOQVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-chlorophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(2-chlorophenyl)acetamide
• Synonyms: 2-Bromo-N-(2-chlorophenyl)acetamide; 2-Bromo-N-(2-chlorophenyl)acetamide; N-(Bromoacetyl)-2-chloroaniline; N1-(2-chlorophenyl)-2-bromoacetamide

Database IDs

• CAS Number: 5439-11-2
• MDL Number: MFCD00173815
• PubChem SID: 162060881
• PubChem CID: 225525

CALCULATED PROPERTIES

• Acid pKa: 12.348596
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.53784
• LogD (pH = 7.4): 2.5378354
• Log P: 2.53784
• Molar Refractivity: 53.4625 cm^3
• Polarizability: 19.939934 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%