4-Methylphenyl trifluoromethyl sulphoxide

Base Information

• Chemical Name: 4-Methylphenyl trifluoromethyl sulphoxide
• CAS No.: 2189-43-7
• Molecular Formula: C8H7 F3 O S
• Molecular Weight: 208.204
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID20357063
• Nikkaji Number: J633.000B
• Mol file: 2189-43-7.mol

Synonyms:4-Methylphenyl trifluoromethyl sulphoxide;2189-43-7;1-methyl-4-(trifluoromethylsulfinyl)benzene;ST072449;Enamine_000266;SCHEMBL6760551;DTXSID20357063;WXCPRKMXCMQQCR-UHFFFAOYSA-N;HMS1394M02;AKOS000528437

Chemical Property of 4-Methylphenyl trifluoromethyl sulphoxide

Chemical Property:

• PSA: 36.28000
• LogP: 3.48810
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 208.01697050
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)C(F)(F)F

Technology Process of 4-Methylphenyl trifluoromethyl sulphoxide

There total 5 articles about 4-Methylphenyl trifluoromethyl sulphoxide 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:

Langlois reagent (2926-29-6) + toluene (108-88-3,15644-74-3,16713-13-6) → p-tolyl trifluoromethyl sulfoxide (2189-43-7) + o-methylphenyl trifluoromethyl sulfoxide

Guidance literature:

With trifluoromethylsulfonic anhydride; at 20 ℃; Title compound not separated from byproducts;

DOI:10.1055/s-2001-12316

Reference yield:

p-tolyltrichloromethylsulfide (2976-38-7) → p-tolyl trifluoromethyl sulfoxide (2189-43-7)

Guidance literature:

Multi-step reaction with 4 steps

1: SbF₃

2: HNO₃, H₂SO₄

3: SnCl₂, aq. HCl / methanol

4: (i) aq. HCl, NaNO₂, (ii) aq. HCl, Na₂S₂O₃

With hydrogenchloride; sulfuric acid; nitric acid; antimony(III) fluoride; tin(ll) chloride; In methanol;

Reference yield:

4-trifluoromethylthiotoluene (352-68-1) → p-tolyl trifluoromethyl sulfoxide (2189-43-7)

Guidance literature:

Multi-step reaction with 3 steps

1: HNO₃, H₂SO₄

2: SnCl₂, aq. HCl / methanol

3: (i) aq. HCl, NaNO₂, (ii) aq. HCl, Na₂S₂O₃

With hydrogenchloride; sulfuric acid; nitric acid; tin(ll) chloride; In methanol;

upstream raw materials:

(2-Amino-4-methyl-phenyl)-trifluormethyl-sulfoxid

Langlois reagent

toluene

p-tolyltrichloromethylsulfide

Downstream raw materials:

N-acetyl-S-(p-methylphenyl)-S-(trifluoromethyl)sulfilimine

4-bromo-N-[p-tolyl(trifluoromethyl)-λ4-sulfanylidene]benzamide

4-bromo-N-(4-trifluoromethylsulfanylbenzyl)benzamide

2-bromo-N-[p-tolyl(trifluoromethyl)-λ4-sulfanylidene]benzamide