3-(trifluoromethyl)benzenesulfonic Acid

Base Information

• Chemical Name: 3-(trifluoromethyl)benzenesulfonic Acid
• CAS No.: 1643-69-2
• Molecular Formula: C7H5F3O3S
• Molecular Weight: 226.176
• DSSTox Substance ID: DTXSID40556930
• Nikkaji Number: J339.515D
• Wikidata: Q27449781
• Mol file: 1643-69-2.mol

Synonyms:3-(trifluoromethyl)benzenesulfonic Acid;1643-69-2;starbld0019402;SCHEMBL1894783;DTXSID40556930;LVMOKIQHDKDNBI-UHFFFAOYSA-N;3-(Trifluoromethyl)benzene-1-sulfonic acid;Q27449781

Chemical Property of 3-(trifluoromethyl)benzenesulfonic Acid

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 225.99114968
• Heavy Atom Count: 14
• Complexity: 290

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(trifluoromethyl)benzenesulfonic Acid

There total 9 articles about 3-(trifluoromethyl)benzenesulfonic Acid 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: 37.0%

bis(3-(trifluoromethyl)benzenesulfonyl) peroxide (35673-10-0) → m-(trifluoromethyl)benzenesulfonic acid (1643-69-2)

Guidance literature:

In chloroform; for 504h; Ambient temperature;

DOI:10.1021/jo00375a051

Reference yield:

morpholine (110-91-8,99108-56-2) + C13H17F3NO3S*H(1+) (114466-87-4) → hexan-1-amine (111-26-2) + m-(trifluoromethyl)benzenesulfonic acid (1643-69-2)

Guidance literature:

In tetrahydrofuran; ethyl acetate; at -10 ℃; Kinetics;

DOI:10.1021/ja00220a048

Reference yield:

3-(Trifluoromethyl)benzenesulfonyl chloride (777-44-6) → m-(trifluoromethyl)benzenesulfonic acid (1643-69-2)

Guidance literature:

With hydrogenchloride; In water; acetonitrile; at 0 - 20 ℃;

DOI:10.1021/jacs.9b07887

upstream raw materials:

α,α,α-trifluorotoluene

3-trifluoromethyl-thiophenol

morpholine

C₁₃H₁₇F₃NO₃S*H⁽¹⁺⁾

Downstream raw materials:

3-nitro-5-trifluoromethyl-benzenesulfonic acid amide

3-trifluoromethyl-thiophenol

Refernces

• 1、 Hoffman, Robert V.,Shankweiler, Jean M.. "Structural Effects on the Transition States of Imine-Forming Eliminations in N-Substituted O-(Arylsulfonyl)hydroxylamines". . p. 4019 - 4022. Retrieved 2007/10/02.