N-(2-bromophenyl)-4-chloro-3-nitrobenzamide

• ChemBase ID: 301082
• Molecular Formular: C13H8BrClN2O3
• Molecular Mass: 355.57122
• Monoisotopic Mass: 353.94068181
• SMILES: c1ccc(c(c1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Br
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccccc1Br
• InChI: InChI=1S/C13H8BrClN2O3/c14-9-3-1-2-4-11(9)16-13(18)8-5-6-10(15)12(7-8)17(19)20/h1-7H,(H,16,18)
• InChIKey: PDKNULDICXHHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-4-chloro-3-nitrobenzamide
• IUPAC Traditional name: N-(2-bromophenyl)-4-chloro-3-nitrobenzamide
• Synonyms: N-(2-Bromophenyl)-4-chloro-3-nitrobenzamide; N-(2-bromophenyl)-4-chloro-3-nitrobenzamide

Database IDs

• CAS Number: 349619-73-4
• MDL Number: MFCD00584129

CALCULATED PROPERTIES

• Acid pKa: 11.398002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.377911
• LogD (pH = 7.4): 4.3778396
• Log P: 4.377912
• Molar Refractivity: 80.3396 cm^3
• Polarizability: 29.682222 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%