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

• ChemBase ID: 299906
• Molecular Formular: C13H8BrClN2O3
• Molecular Mass: 355.57122
• Monoisotopic Mass: 353.94068181
• SMILES: c1cc(ccc1NC(=O)c1ccc(cc1Cl)[N+](=O)[O-])Br
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H8BrClN2O3/c14-8-1-3-9(4-2-8)16-13(18)11-6-5-10(17(19)20)7-12(11)15/h1-7H,(H,16,18)
• InChIKey: ZJIIWOFVRHVZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01004852
• PubChem SID: 180685437
• PubChem CID: 1379126

CALCULATED PROPERTIES

• Acid pKa: 11.388708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3779116
• LogD (pH = 7.4): 4.3778696
• Log P: 4.377912
• Molar Refractivity: 81.3438 cm^3
• Polarizability: 29.663013 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%