N-(4-bromophenyl)-2-chlorobenzamide

• ChemBase ID: 163010
• Molecular Formular: C13H9BrClNO
• Molecular Mass: 310.57366
• Monoisotopic Mass: 308.95560359
• SMILES: c1(ccccc1Cl)C(=O)Nc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H9BrClNO/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,(H,16,17)
• InChIKey: KQUDDBZEDXTSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-chlorobenzamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-chlorobenzamide
• Synonyms: 4'-Bromo-2-chlorobenzanilide; NSC 6901; N-(4-Bromophenyl)-2-chloro-benzamide

Database IDs

• CAS Number: 66569-05-9
• PubChem SID: 162257145
• PubChem CID: 221829

CALCULATED PROPERTIES

• Acid pKa: 11.362824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4379272
• LogD (pH = 7.4): 4.437883
• Log P: 4.4379277
• Molar Refractivity: 74.0191 cm^3
• Polarizability: 27.60939 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B686475

Intermediate in the preparation of Phenazepam.