2-bromo-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide

• ChemBase ID: 162788
• Molecular Formular: C15H10BrClN2O4
• Molecular Mass: 397.6079
• Monoisotopic Mass: 395.95124649
• SMILES: c1c(c(ccc1[N+](=O)[O-])NC(=O)CBr)C(=O)c1ccccc1Cl
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H10BrClN2O4/c16-8-14(20)18-13-6-5-9(19(22)23)7-11(13)15(21)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,18,20)
• InChIKey: XSTMFEOLMKEEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide
• Synonyms: 2-(2-Chloroacetamido)-2'-chloro-5-nitrobenzophenone; 2-Chloro-2'-(o-chlorobenzoyl)-4'-nitroacetanilide; 2-Bromo-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide(Clonazepam Impurity)

Database IDs

• CAS Number: 52130-87-7
• PubChem SID: 162256923
• PubChem CID: 104089

CALCULATED PROPERTIES

• Molar Refractivity: 91.3627 cm^3
• Polarizability: 33.508507 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.946026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.587177
• LogD (pH = 7.4): 4.5871654
• Log P: 4.5871773

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 147-149°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B682220

An impurity from the synthesis of clonazepam (C587080)