2-bromo-N-(3,5-dichlorophenyl)acetamide

• ChemBase ID: 32234
• Molecular Formular: C8H6BrCl2NO
• Molecular Mass: 282.94934
• Monoisotopic Mass: 280.90098118
• SMILES: c1(NC(=O)CBr)cc(cc(c1)Cl)Cl
• Canonical SMILES: BrCC(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H6BrCl2NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13)
• InChIKey: PNEDZNUPEOAKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3,5-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(3,5-dichlorophenyl)acetamide
• Synonyms: 2-Bromo-N-(3,5-dichlorophenyl)acetamide; N1-(3,5-dichlorophenyl)-2-bromoacetamide

Database IDs

• CAS Number: 57339-11-4
• MDL Number: MFCD00173816
• PubChem SID: 160995541
• PubChem CID: 3414715

CALCULATED PROPERTIES

• Acid pKa: 13.114924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1418846
• LogD (pH = 7.4): 3.1418839
• Log P: 3.1418846
• Molar Refractivity: 58.2673 cm^3
• Polarizability: 21.921284 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