3-(Trifluoromethylsulfonyl)aniline

Base Information

• Chemical Name: 3-(Trifluoromethylsulfonyl)aniline
• CAS No.: 426-59-5
• Molecular Formula: C7H6F3NO2S
• Molecular Weight: 225.191
• Hs Code.: 2921420090
• European Community (EC) Number: 671-674-7
• DSSTox Substance ID: DTXSID50371035
• Nikkaji Number: J562.482G
• Wikidata: Q82158257
• Mol file: 426-59-5.mol

Synonyms:426-59-5;3-(trifluoromethylsulfonyl)aniline;3-Aminophenyl trifluoromethyl sulfone;3-((trifluoromethyl)sulfonyl)aniline;3-Aminophenyl trifluoromethyl sulphone;3-trifluoromethanesulfonylaniline;3-Trifluoromethanesulfonyl-phenylamine;3-[(Trifluoromethyl)sulphonyl]aniline;3-[(Trifluoromethyl)sulfonyl]aniline;3-(Trifluoromethylsulfonyl)benzenamine;3-(trifluoromethanesulfonyl)aniline;3-[(trifluoromethyl)sulfonyl]phenylamine;SCHEMBL686828;3-Trifluoromethylsulfonyl aniline;3-trifluoromethanesulfonyl-aniline;DTXSID50371035;MFCD00792413;AKOS017269850;PS-7776;BP-13123;Benzamine, 3-[(trifluoromethyl)sulfonyl]-;{3-[(trifluoromethyl)sulfonyl]phenyl}amine;CS-0130937;FT-0615054;W16491;EN300-1723231;A825977;A1-06770

Chemical Property of 3-(Trifluoromethylsulfonyl)aniline

Chemical Property:

• Vapor Pressure: 0.000135mmHg at 25°C
• Melting Point: 78-79 °C
• Refractive Index: 1.501
• Boiling Point: 333.6 °C at 760 mmHg
• PKA: 2.09±0.10(Predicted)
• Flash Point: 155.6 °C
• PSA: 68.54000
• Density: 1.502 g/cm³
• LogP: 3.22430
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 225.00713409
• Heavy Atom Count: 14
• Complexity: 293

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(Trifluoromethylsulfonyl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 36/37/38
• Safety Statements: 28-36/37-45

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)C(F)(F)F)N

Technology Process of 3-(Trifluoromethylsulfonyl)aniline

There total 3 articles about 3-(Trifluoromethylsulfonyl)aniline 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:

1-nitro-3-(trifluoromethylsulfonyl)benzene (1548-72-7) → (3-aminophenyl)trifluoromethyl sulfone (426-59-5)

Guidance literature:

With hydrogenchloride; tin(ll) chloride;

Reference yield:

3-nitrobenzene-1-sulfonyl fluoride (349-78-0) → (3-aminophenyl)trifluoromethyl sulfone (426-59-5)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran; water; Petroleum ether

2: ammonium chloride; iron / ethanol; water

With ammonium chloride; iron; In tetrahydrofuran; ethanol; water; Petroleum ether;

Reference yield:

3-nitrobenzenesulphonyl chloride (121-51-7) → (3-aminophenyl)trifluoromethyl sulfone (426-59-5)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium fluoride / 1,4-dioxane; water

2: tetrahydrofuran; water; Petroleum ether

3: ammonium chloride; iron / ethanol; water

With potassium fluoride; ammonium chloride; iron; In tetrahydrofuran; 1,4-dioxane; ethanol; water; Petroleum ether;

upstream raw materials:

1-nitro-3-(trifluoromethylsulfonyl)benzene

3-nitrobenzene-1-sulfonyl fluoride

3-nitrobenzenesulphonyl chloride

Downstream raw materials:

C,C,C-Trifluoro-N-(3-trifluoromethanesulfonyl-phenyl)-methanesulfonamide

4-[(3-trifluoromethanesulfonylphenyl)hydrazono]-4H-pyrazole-3,5-diamine

N-(3-Trifluoromethanesulfonyl-phenyl)-2-{2-[(3-trifluoromethanesulfonyl-phenylcarbamoyl)-methyl]-phenyl}-acetamide

{2-[(3-Trifluoromethanesulfonyl-phenylcarbamoyl)-methyl]-phenyl}-acetic acid

Refernces