5-chloro-2-nitro-N-phenylaniline

• ChemBase ID: 90361
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: Clc1cc(c(cc1)[N+](=O)[O-])Nc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9ClN2O2/c13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H
• InChIKey: FPKHZBVGKMTUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitro-N-phenylaniline
• IUPAC Traditional name: 5-chloro-2-nitro-N-phenylaniline
• Synonyms: 2-Anilino-4-chloronitrobenzene; 5-Chloro-2-nitrodiphenylamine; 5-Chloro-2-nitro-N-phenyl-benzenamine; 5-Chloro-2-nitro-diphenylamine; 2-Nitro-5-chlorodiphenylamine; 5-Chloro-2-nitro-N-phenylbenzenamine; 5-Chloro-2-nitrodiphenylamine; 5-氯-2-硝基二苯胺

Database IDs

• CAS Number: 25781-92-4
• EC Number: 247-261-9
• MDL Number: MFCD00007287
• PubChem SID: 162077176
• PubChem CID: 117635

CALCULATED PROPERTIES

• Acid pKa: 15.68213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2572002
• LogD (pH = 7.4): 5.2572002
• Log P: 5.2572002
• Molar Refractivity: 65.6695 cm^3
• Polarizability: 24.811369 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Solid
• Melting Point: 108-111°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C373920

Reagent used in the preparation of substituted Phenylbenzimidazoles.

REFERENCES

• Curotto, G., et al.: Bioorg. Med. Chem. Lett., 5, 3011 (1995)
• Evans, D., et al.: Eur. J. Med. Chem., 31, 635 (1995)
• Palmer, B., et al.: J. Med. Chem., 41, 5457 (1995)