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

• ChemBase ID: 53882
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: c1c(ccc(c1)NC(=O)CBr)Cl
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7BrClNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
• InChIKey: YSTUPBOIUOUMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-chlorophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(4-chlorophenyl)acetamide
• Synonyms: 2-Bromo-N-(4-chloro-phenyl)-acetamide; 2-Bromo-N-(4-chlorophenyl)acetamide; N-(Bromoacetyl)-4-chloroaniline

Database IDs

• CAS Number: 5343-64-6
• MDL Number: MFCD02089951
• PubChem SID: 162058645
• PubChem CID: 219322

CALCULATED PROPERTIES

• Acid pKa: 13.626269
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.53784
• LogD (pH = 7.4): 2.5378397
• Log P: 2.53784
• Molar Refractivity: 53.4625 cm^3
• Polarizability: 19.925182 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%