Benzenesulfonyl isocyanate, 2-(trifluoromethoxy)-

Base Information

• Chemical Name: Benzenesulfonyl isocyanate, 2-(trifluoromethoxy)-
• CAS No.: 99722-81-3
• Molecular Formula: C8H4 F3 N O4 S
• Molecular Weight: 267.185
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID1074383
• Mol file: 99722-81-3.mol

Synonyms:99722-81-3;Benzenesulfonyl isocyanate, 2-(trifluoromethoxy)-;2-(TRIFLUOROMETHOXY)BENZENESULFONYL ISOCYANATE;N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide;2-(Trifluoromethoxy)-benzenesulfonyl isocyanate;SCHEMBL6227949;DTXSID1074383;WBOGEOPCZKEEIM-UHFFFAOYSA-N;C8-H4-F3-N-O4-S;MFCD11500740;ZB1786;AKOS028109900;2-(trifluoromethoxy)phenylsulfonylisocyanate;2-Trifluoromethoxy-benzenesulfonyl isocyanate

Chemical Property of Benzenesulfonyl isocyanate, 2-(trifluoromethoxy)-

Chemical Property:

• Vapor Pressure: 0.00596mmHg at 25°C
• Boiling Point: 281.8°Cat760mmHg
• Flash Point: 124.2°C
• PSA: 81.18000
• Density: 1.51g/cm³
• LogP: 2.69050
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 266.98131327
• Heavy Atom Count: 17
• Complexity: 408

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)OC(F)(F)F)S(=O)(=O)N=C=O
• Uses: 2-(Trifluoromethoxy)benzenesulfonyl Isocyanate is an intermediate in the synthesis of 4-Desmethyl Flucarbazone Sodium Salt (D343230), an impurity of Flucarbazone (F148340) and Flucarbazone-sodium (F421125). Flucarbazone is used as a herbicide for agricultural purposes and is an antiparasitic agent.

Technology Process of Benzenesulfonyl isocyanate, 2-(trifluoromethoxy)-

There total 2 articles about Benzenesulfonyl isocyanate, 2-(trifluoromethoxy)- 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: 95.0%

phosgene (75-44-5) + 2-trifluoromethoxy-benzenesulphonic acid amide (37526-59-3) → 2-trifluoromethoxy-benzenesulphonyl isocyanate (99722-81-3)

Guidance literature:

2-trifluoromethoxy-benzenesulphonic acid amide; With pyridine; thionyl chloride; In 1,2-dichloro-ethane; at 83.5 ℃; for 5h;

phosgene; In 1,2-dichloro-ethane; at 83.5 ℃; Reagent/catalyst; Temperature; Solvent;

Reference yield:

phosgene (75-44-5) + 2-trifluoromethoxy-benzenesulphonic acid amide (37526-59-3) + 2-(trifluoromethoxy)benzenesulfonyl chloride (103008-51-1) → 2-trifluoromethoxy-benzenesulphonyl isocyanate (99722-81-3)

Guidance literature:

With pyridine; ammonia; In tetrahydrofuran; N-methyl-acetamide; thionyl chloride; hexane; water; ethyl acetate; toluene;

Reference yield:

4,6-dimethoxy-N-methylpyrimidin-2-amine + 2-trifluoromethoxy-benzenesulphonyl isocyanate (99722-81-3) → 3-(4,6-dimethoxy-pyrimidin-2-yl)-3-methyl-1-(2-trifluoromethoxy-benzenesulphonyl)urea

Guidance literature:

In dichloromethane;

upstream raw materials:

phosgene

2-trifluoromethoxy-benzenesulphonic acid amide

2-(trifluoromethoxy)benzenesulfonyl chloride