2-(4-bromo-2-fluorophenyl)-2-chloroacetamide

• ChemBase ID: 277709
• Molecular Formular: C8H6BrClFNO
• Molecular Mass: 266.4947432
• Monoisotopic Mass: 264.93053172
• SMILES: c1(c(cc(cc1)Br)F)C(C(=O)N)Cl
• Canonical SMILES: NC(=O)C(c1ccc(cc1F)Br)Cl
• InChI: InChI=1S/C8H6BrClFNO/c9-4-1-2-5(6(11)3-4)7(10)8(12)13/h1-3,7H,(H2,12,13)
• InChIKey: BHTOIVRZPQFCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluorophenyl)-2-chloroacetamide
• IUPAC Traditional name: 2-(4-bromo-2-fluorophenyl)-2-chloroacetamide
• Synonyms: 2-(4-bromo-2-fluorophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD16694394
• PubChem SID: 164333619
• PubChem CID: 54594722

CALCULATED PROPERTIES

• Acid pKa: 11.228208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3549402
• LogD (pH = 7.4): 2.354997
• Log P: 2.3549395
• Molar Refractivity: 51.4162 cm^3
• Polarizability: 19.855387 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%