5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate

Base Information

• Chemical Name: 5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate
• CAS No.: 160656-62-2
• Molecular Formula: C13H7 F3 O3 S2
• Molecular Weight: 332.324
• Hs Code.: 2934999090
• European Community (EC) Number: 670-983-4
• Mol file: 160656-62-2.mol

Synonyms:160656-62-2;S-(Trifluoromethyl)dibenzothiophenium-3-sulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate;s-(trifluoromethyl)dibenzothiophenium-3-sulphonate;5-(Trifluoromethyl)-5H-dibenzo[b,d]thiophen-5-ium-3-sulfonate;SCHEMBL356010;MAAZDBJRZKJGIM-UHFFFAOYSA-N;AKOS015911978;s-(trifluoromethyl)dibenzothiophenium 3-sulfonate;A810163;S-(trifluoromethyl)-dibenzothiophenium-3-sulfonate;5-(Trifluoromethyl)-5H-dibenzo[b,d]thiophenium-3-sulfonate;S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATEETHANOLATE

Chemical Property of 5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate

Chemical Property:

• Melting Point: 160-165°C (dec.)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 90.88000
• Density: g/cm³
• LogP: 4.20800
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 331.97887091
• Heavy Atom Count: 21
• Complexity: 487

Purity/Quality:

97% ^*data from raw suppliers

S-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM-3-SULFONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=C([S+]2C(F)(F)F)C=C(C=C3)S(=O)(=O)[O-]

Technology Process of 5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate

There total 13 articles about 5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate 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: 84.0%

2-<(trifluoromethyl)sulfinyl>biphenyl (129922-49-2) → 5-(trifluoromethyl)-5H-dibenzo[b,d]thiophenium-3-sulfonate (160656-62-2)

Guidance literature:

With sulfuric acid; sulfur trioxide; In dichloromethane; at 42 ℃; for 20h;

DOI:10.1016/S0022-1139(98)00276-0

Reference yield: 73.0%

Umemoto's reagent (129946-88-9) → 5-(trifluoromethyl)-5H-dibenzo[b,d]thiophenium-3-sulfonate (160656-62-2)

Guidance literature:

With sulfuric acid; at 40 ℃; for 5.5h;

DOI:10.1016/0022-1139(95)03253-A

Reference yield: 73.0%

→ 5-(trifluoromethyl)-5H-dibenzo[b,d]thiophenium-3-sulfonate (160656-62-2)

Guidance literature:

upstream raw materials:

Umemoto's reagent

2-<(trifluoromethyl)sulfinyl>biphenyl

O-([1,1'-biphenyl]-2-yl) N,N-dimethylcarbamothioate

[1,1′-biphenyl]-2-yl(methyl)sulfane

Downstream raw materials:

4-trifluoromethylphenylamine

2-(trifluoromethyl)benzenamine