1,1,1-Trifluoro-n-phenylmethanesulfonamide

Base Information

• Chemical Name: 1,1,1-Trifluoro-n-phenylmethanesulfonamide
• CAS No.: 456-64-4
• Molecular Formula: C7H6 F3 N O2 S
• Molecular Weight: 225.191
• Hs Code.: 2935009090
• European Community (EC) Number: 805-920-3
• DSSTox Substance ID: DTXSID20196570
• Nikkaji Number: J549.712D
• Wikidata: Q72511198
• ChEMBL ID: CHEMBL286402
• Mol file: 456-64-4.mol

Synonyms:trifluoromethanesulfonanilide

Chemical Property of 1,1,1-Trifluoro-n-phenylmethanesulfonamide

Chemical Property:

• Vapor Pressure: 0.0558mmHg at 25°C
• Melting Point: 65-66℃
• Boiling Point: 233.5°Cat760mmHg
• PKA: 4.35±0.10(Predicted)
• Flash Point: 95°C
• PSA: 54.55000
• Density: 1.539g/cm³
• LogP: 3.10190
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 225.00713409
• Heavy Atom Count: 14
• Complexity: 274

Purity/Quality:

99.9% ^*data from raw suppliers

1,1,1-Trifluoro-N-phenylmethanesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,1,1-Trifluoro-n-phenylmethanesulfonamide

There total 29 articles about 1,1,1-Trifluoro-n-phenylmethanesulfonamide 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: 98.0%

N,3-diphenyl-N-((trifluoromethyl)sulfonyl)propiolamide + methyl (2S)-2-amino-3-phenylpropanoate hydrochloride (7524-50-7) → phenyl trifluoromethanesulfonamide (456-64-4) + methyl N-(3-phenylpropiolyl)-L-phenylalaninate (1610944-15-4)

Guidance literature:

With triethylamine; In methanol; water; at 20 ℃; for 8h; Green chemistry;

DOI:10.1016/j.tet.2019.05.027

Reference yield: 97.0%

glycylglycine (556-50-3) + N,3-diphenyl-N-((trifluoromethyl)sulfonyl)propiolamide → phenyl trifluoromethanesulfonamide (456-64-4) + (3-phenylpropioloyl)glycylglycine

Guidance literature:

In methanol; water; at 20 ℃; for 5h; chemoselective reaction; Green chemistry;

DOI:10.1016/j.tet.2019.05.027

Reference yield: 93.0%

N,3-diphenyl-N-((trifluoromethyl)sulfonyl)propiolamide + dimethyl amine (124-40-3) → N,N-dimethyl-3-phenylpropiolamide (26218-50-8) + phenyl trifluoromethanesulfonamide (456-64-4)

Guidance literature:

In methanol; water; at 20 ℃; Green chemistry;

DOI:10.1016/j.tet.2019.05.027

upstream raw materials:

Trifluoromethanesulfonyl fluoride

aniline

trifluoromethane sulfonyl chloride

N,N-phenylbistrifluoromethane-sulfonimide

Downstream raw materials:

Carbonyl-bis-triflamid

N-(1-oxo-1-aethoxy-2-pentyl)-N-phenyl-N-trifluormethansulfonamid

N-(2-Oxo-1-phenyl-1-propyl)-N-phenyl-N-trifluormethansulfonamid

N-ethyl-1,1,1-trifluoro-N-phenylmethanesulfonamide