160656-62-2

Basic information

• Product Name: S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE
• Synonyms: S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE;S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE ETHANOLATE;S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULPHONATE;S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULPHONATE ETHANOLATE;MEC-21;DAIKIN MEC-21;S-(Trifluoromethyl)dibenzothiophenium -3-sulphonate ethanolate 98%
• CAS NO: 160656-62-2
• Molecular Formula: C₁₃H₇F₃O₃S₂
• Molecular Weight: 332.32
• Mol File: 160656-62-2.mol

Chemical Properties

• Melting Point: 160-165°C (dec.)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Appearance: /
• Density: g/cm³
• CAS DataBase Reference: S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE(CAS DataBase Reference)
• NIST Chemistry Reference: S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE(160656-62-2)
• EPA Substance Registry System: S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE(160656-62-2)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• Hazardous Substances Data: 160656-62-2(Hazardous Substances Data)

Usage

Uses

Used in Organic Synthesis:
S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE is used as a reagent in organic synthesis for its ability to facilitate specific chemical reactions and transformations. Its unique structure allows it to participate in various synthetic pathways, contributing to the formation of complex organic molecules.
Used in Pharmaceutical Manufacturing:
In the pharmaceutical industry, S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE serves as a building block in the production of various fine chemicals and pharmaceuticals. Its incorporation into the molecular structures of these compounds can enhance their therapeutic properties and contribute to the development of new drug candidates.
Used in Medicinal Chemistry Research:
S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE is utilized as a research tool in the field of medicinal chemistry. Its unique properties and reactivity make it a valuable asset in the study of organic and pharmaceutical chemistry, aiding researchers in understanding the mechanisms of drug action and the design of novel therapeutic agents.
Used in Drug Development:
S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE has potential applications in the development of new drug candidates for various therapeutic uses. Its unique structure and reactivity can be leveraged to create compounds with specific biological activities, contributing to the advancement of medicine and the treatment of various diseases and conditions.

InChI:InChI=1/C13H7F3O3S2/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19/h1-7H

Upstream product

• 129946-88-9 Umemoto's reagent 
• 16241-17-1 S-<2-Diphenylyl>-dimethylthiocarbaminat 
• 132-27-4 sodium 2-biphenylate 
• 129922-51-6 2-<(trifluoromethyl)thio>biphenyl 
• 2688-96-2 2-phenylbenzenethiol 
• 19813-75-3 [1,1′-biphenyl]-2-yl(methyl)sulfane 
• 10345-41-2 O-([1,1'-biphenyl]-2-yl) N,N-dimethylcarbamothioate 
• 129922-49-2 2-<(trifluoromethyl)sulfinyl>biphenyl 
• 177483-14-6 2-<(Bromodifluoromethyl)thio>biphenyl 
• 220156-12-7 2-<(Trichloromethyl)thio>biphenyl 
• 90-43-7 2-Phenylphenol 

Downstream Products

• 455-14-1 4-trifluoromethylphenylamine 
• 88-17-5 2-(trifluoromethyl)benzenamine 

Relevant articles and documents

Useful electrophilic trifluoromethylating agents; S-, Se- and Te-(trifluoromethyl)dibenzo-thio-, -seleno- and -telluro-phenium-3-sulfonates

S, Se- and Te-(Trifluoromethyl)dibenzo-thio-, -seleno- and -telluro-phenium-3-sulfonates and their dimethyl and nitro derivatives have been synthesized in good yield by sulfonation of the corresponding (trifluoromethyl)dibenzocyclic chalcogen salts with fuming sulfuric acid or by sulfonation followed by nitration.The practical use of these power-variable trifluoromethylating agents has been demonstrated.Thus, they provide good yields of trifluoromethylated products, and the by-product (a salt of dibenzothiophene-3-sulfonic acid or an analog) was easily removed from the products by filtration or by washing with water.S-(Perfluoro-ethyl, -n-butyl- and -n-octyl)dibenzothiophenium-3 sulfonates have also been synthesized and a similar perfluoroalkylation using one of them has been accomplished. - Keywords: Electrophilic trifluoromethylating agents; Perfluoroalkylation; S-(Trifluoromethyl)dibenzothiophenium sulfonates; Se-(Trifluoromethyl)-dibenzoselenophenium sulfonates; Te-(Trifluoromethyl)dibenzotellurophenium sulfonates; NMR/IR spectroscopy

Effective methods for preparing S-(trifluoromethyl)dibenzothiophenium salts

New effective methods were developed for the preparation of useful electrophilic trifluoromethylating agents, S-(trifluoromethyl)dibenzothiophenium tetrafluoroborate (3) and triflate (4) and S-(trifluoromethyl)dibenzothiophenium-3-sulfonate (6). Thus, salts 3 and 4 were produced by the intramolecular cyclization of sulfoxide 1 with fuming sulfuric acid, followed by the counteranion replacement reaction of the intermediate (2) with sodium tetrafluoroborate and triflate, and salt 6 was directly produced from 1 by treatment with excess fuming sulfuric acid. Useful preparative methods for 1 were also described.

Effective methods for preparing S-(trifluoromethyl)dibenzothiophenium salts

New effective methods were developed for the preparation of useful electrophilic trifluoromethylating agents, S-(trifluoromethyl)dibenzothiophenium tetrafluoroborate (3) and triflate (4) and S-(trifluoromethyl)dibenzothiophenium-3-sulfonate (6). Thus, salts 3 and 4 were produced by the intramolecular cyclization of sulfoxide 1 with fuming sulfuric acid, followed by the counteranion replacement reaction of the intermediate (2) with sodium tetrafluoroborate and triflate, and salt 6 was directly produced from 1 by treatment with excess fuming sulfuric acid. Useful preparative methods for 1 were also described.

(Haloalkyl) dibenzooniumsulfonate and its production methods; and a haloalkylating agent and haloalkylating methods

(Haloalkyl)dibenzooniumsulfonate represented by the following general formula (I): STR1 By using this compound as the haloalkylating agent, haloalkylated organic compounds being non-water-soluble as the objective product can very easily be separated in the post-treatment process. This haloalkylating agent can be produced from cheap materials on an industrial basis because those materials for compounding are industrially easily available or can easily be synthesized industrially.