4-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

Base Information

• Chemical Name: 4-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
• CAS No.: 312-51-6
• Molecular Formula: C13H9F3N2O4S
• Molecular Weight: 346.287
• DSSTox Substance ID: DTXSID901205638
• Nikkaji Number: J1.858.964H
• ChEMBL ID: CHEMBL388555
• Mol file: 312-51-6.mol

Synonyms:4-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;312-51-6;4-nitro-N-(4-(trifluoromethyl)phenyl)benzenesulfonamide;CHEMBL388555;SCHEMBL4596394;DTXSID901205638;MFCD00557265;AKOS000623704;SB82723;BS-27883;AB00075134-01;N-[4-(Trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide;4-nitro-N-[4-(trifluoromethyl)phenyl]benzene-1-sulfonamide

Chemical Property of 4-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

Chemical Property:

• Melting Point: 150.5-151 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• Boiling Point: 456.1±55.0 °C(Predicted)
• PKA: 5.98±0.10(Predicted)
• PSA: 100.37000
• Density: 1.546±0.06 g/cm3(Predicted)
• LogP: 5.09140
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 346.02351243
• Heavy Atom Count: 23
• Complexity: 511

Purity/Quality:

95% ^*data from raw suppliers

4-Nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 4-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

There total 2 articles about 4-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 89.0%

4-trifluoromethylphenylamine (455-14-1) + 4-Nitrobenzenesulfonyl chloride (98-74-8) → N-((4-trifluoromethyl)phenyl)-4-nitrobenzene sulphonamide (312-51-6)

Guidance literature:

With pyridine; at 20 ℃;

DOI:10.1016/j.bmc.2006.10.029

Reference yield:

→ N-((4-trifluoromethyl)phenyl)-4-nitrobenzene sulphonamide (312-51-6)

Guidance literature:

/BRN= 3382237/;

DOI:10.1021/jo01130a009

Reference yield: 80.0%

N-((4-trifluoromethyl)phenyl)-4-nitrobenzene sulphonamide (312-51-6) → N-((4-trifluoromethyl)phenyl)-4-aminobenzene sulphonamide (339-42-4)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; under 750.06 Torr;

DOI:10.1016/j.bmc.2006.10.029

upstream raw materials:

4-trifluoromethylphenylamine

4-Nitrobenzenesulfonyl chloride

Downstream raw materials:

N-((4-trifluoromethyl)phenyl)-4-aminobenzene sulphonamide

(E)-4-( (4-hydroxy-3,5-dimethylphenyl)diazenyl)-N-(4-(trifluoromethyl)phenyl)benzenesulfonamide