N-(2-bromo-4-fluorophenyl)-2-chloro-4-nitrobenzamide

• ChemBase ID: 299998
• Molecular Formular: C13H7BrClFN2O3
• Molecular Mass: 373.5616832
• Monoisotopic Mass: 371.93125999
• SMILES: c1cc(c(cc1[N+](=O)[O-])Cl)C(=O)Nc1ccc(cc1Br)F
• Canonical SMILES: Fc1ccc(c(c1)Br)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H7BrClFN2O3/c14-10-5-7(16)1-4-12(10)17-13(19)9-3-2-8(18(20)21)6-11(9)15/h1-6H,(H,17,19)
• InChIKey: MLDXHROEIGHAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-fluorophenyl)-2-chloro-4-nitrobenzamide
• IUPAC Traditional name: N-(2-bromo-4-fluorophenyl)-2-chloro-4-nitrobenzamide
• Synonyms: N-(2-Bromo-4-fluorophenyl)-2-chloro-4-nitrobenzamide

Database IDs

• MDL Number: MFCD22682949
• PubChem SID: 180685529
• PubChem CID: 55796727

CALCULATED PROPERTIES

• Acid pKa: 10.452156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5206094
• LogD (pH = 7.4): 4.5202484
• Log P: 4.520614
• Molar Refractivity: 81.5602 cm^3
• Polarizability: 29.514029 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%