2-bromo-N-(2,4,5-trichlorophenyl)acetamide

• ChemBase ID: 32249
• Molecular Formular: C8H5BrCl3NO
• Molecular Mass: 317.3944
• Monoisotopic Mass: 314.86200883
• SMILES: c1(cc(c(cc1Cl)Cl)Cl)NC(=O)CBr
• Canonical SMILES: Clc1cc(Cl)c(cc1NC(=O)CBr)Cl
• InChI: InChI=1S/C8H5BrCl3NO/c9-3-8(14)13-7-2-5(11)4(10)1-6(7)12/h1-2H,3H2,(H,13,14)
• InChIKey: CWIXWVNRNRVLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4,5-trichlorophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(2,4,5-trichlorophenyl)acetamide
• Synonyms: 2-Bromo-N-(2,4,5-trichlorophenyl)acetamide

Database IDs

• MDL Number: MFCD01671343
• PubChem SID: 160995556
• PubChem CID: 209456

CALCULATED PROPERTIES

• Acid pKa: 12.20626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7459292
• LogD (pH = 7.4): 3.7459228
• Log P: 3.7459292
• Molar Refractivity: 63.0721 cm^3
• Polarizability: 23.951487 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