N-(2-benzoyl-4-chlorophenyl)-2-bromoacetamide

• ChemBase ID: 162730
• Molecular Formular: C15H11BrClNO2
• Molecular Mass: 352.61034
• Monoisotopic Mass: 350.96616828
• SMILES: c1c(cc(c(c1)NC(=O)CBr)C(=O)c1ccccc1)Cl
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C15H11BrClNO2/c16-9-14(19)18-13-7-6-11(17)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
• InChIKey: VYYHFSBVBDFTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzoyl-4-chlorophenyl)-2-bromoacetamide
• IUPAC Traditional name: N-(2-benzoyl-4-chlorophenyl)-2-bromoacetamide
• Synonyms: N-(2-benzoyl-4-chlorophenyl)-2-bromoacetamide; 2-(2-Bromo-acetylamino)-5-chloro-benzophenone

Database IDs

• CAS Number: 32580-26-0
• PubChem SID: 162256865
• PubChem CID: 122906

CALCULATED PROPERTIES

• Acid pKa: 12.354954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.647193
• LogD (pH = 7.4): 4.647188
• Log P: 4.647193
• Molar Refractivity: 84.038 cm^3
• Polarizability: 31.445543 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 124-125°C