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

• ChemBase ID: 56152
• Molecular Formular: C8H6BrCl2NO
• Molecular Mass: 282.94934
• Monoisotopic Mass: 280.90098118
• SMILES: C(C(=O)Nc1c(c(ccc1)Cl)Cl)Br
• Canonical SMILES: Clc1c(NC(=O)CBr)cccc1Cl
• InChI: InChI=1S/C8H6BrCl2NO/c9-4-7(13)12-6-3-1-2-5(10)8(6)11/h1-3H,4H2,(H,12,13)
• InChIKey: YFSBEKSZGIWPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02974361
• PubChem SID: 162060915
• PubChem CID: 3415337

CALCULATED PROPERTIES

• Acid pKa: 12.212205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1418846
• LogD (pH = 7.4): 3.1418784
• Log P: 3.1418846
• Molar Refractivity: 58.2673 cm^3
• Polarizability: 21.955986 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