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

• ChemBase ID: 300217
• Molecular Formular: C13H7Cl2FN2O3
• Molecular Mass: 329.1106832
• Monoisotopic Mass: 327.98177567
• SMILES: c1cc(c(cc1NC(=O)c1ccc(cc1Cl)[N+](=O)[O-])Cl)F
• Canonical SMILES: O=C(c1ccc(cc1Cl)[N+](=O)[O-])Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H7Cl2FN2O3/c14-10-6-8(18(20)21)2-3-9(10)13(19)17-7-1-4-12(16)11(15)5-7/h1-6H,(H,17,19)
• InChIKey: UGOWBSLFCSAXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-fluorophenyl)-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-fluorophenyl)-4-nitrobenzamide
• Synonyms: 2-Chloro-N-(3-chloro-4-fluorophenyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD01182227

CALCULATED PROPERTIES

• Acid pKa: 10.779407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.355904
• LogD (pH = 7.4): 4.355734
• Log P: 4.355906
• Molar Refractivity: 78.7422 cm^3
• Polarizability: 28.487371 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%