4-Trifluoromethoxythioanisole

Base Information

• Chemical Name: 4-Trifluoromethoxythioanisole
• CAS No.: 2546-45-4
• Molecular Formula: C8H7F3OS
• Molecular Weight: 208.204
• Hs Code.: 2930909090
• European Community (EC) Number: 671-023-7
• DSSTox Substance ID: DTXSID30380483
• Wikidata: Q82170717
• Mol file: 2546-45-4.mol

Synonyms:2546-45-4;4-trifluoromethoxythioanisole;Methyl(4-(trifluoromethoxy)phenyl)sulfane;1-methylsulfanyl-4-(trifluoromethoxy)benzene;4-(Trifluoromethoxy)phenyl methyl sulfide;4-(trifluoromethoxy)phenyl methylsulfide;4-(Trifluoromethoxy)thioanisole;4-(trifluoromethoxy)phenyl methyl sulphide;Benzene,1-(methylthio)-4-(trifluoromethoxy)-;SCHEMBL514680;DTXSID30380483;WGEFOOYHACYBNE-UHFFFAOYSA-N;MFCD01320776;AKOS015853094;CS-0081173;FT-0634352;D74298;A817866

Chemical Property of 4-Trifluoromethoxythioanisole

Chemical Property:

• Vapor Pressure: 0.491mmHg at 25°C
• Refractive Index: 1.492
• Boiling Point: 199.1 °C at 760 mmHg
• Flash Point: 74.2 °C
• PSA: 34.53000
• Density: 1.3 g/cm³
• LogP: 3.30710
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 208.01697050
• Heavy Atom Count: 13
• Complexity: 152

Purity/Quality:

98%min ^*data from raw suppliers

4-(Trifluoromethoxy)thioanisole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)OC(F)(F)F

Technology Process of 4-Trifluoromethoxythioanisole

There total 1 articles about 4-Trifluoromethoxythioanisole 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: 62.0%

carbonic acid dimethyl ester (616-38-6) + 4-(trifluoro-methoxy)benzene-1-sulfonyl chloride (94108-56-2) → methyl(4-(trifluoromethoxy)phenyl)sulfane (2546-45-4)

Guidance literature:

With tin; water; potassium hydrogencarbonate; triphenylphosphine; sodium iodide; at 120 ℃; for 48h; Sealed tube;

DOI:10.1002/ejoc.202101037

Reference yield: 95.0%

methyl(4-(trifluoromethoxy)phenyl)sulfane (2546-45-4) → 1-(methylsulfonyl)-4-(trifluoromethoxy)benzene (87750-51-4)

Guidance literature:

With 1,1,1,3',3',3'-hexafluoro-propanol; water; lithium perchlorate; acetic acid; at 20 ℃; for 8h; chemoselective reaction; Electrochemical reaction;

DOI:10.1016/j.elecom.2019.106583

Reference yield: 92.0%

methyl(4-(trifluoromethoxy)phenyl)sulfane (2546-45-4) → C8H7F3O2S

Guidance literature:

With 1,1,1,3',3',3'-hexafluoro-propanol; water; lithium perchlorate; acetic acid; at 20 ℃; for 6h; chemoselective reaction; Electrochemical reaction;

DOI:10.1016/j.elecom.2019.106583

upstream raw materials:

carbonic acid dimethyl ester

4-(trifluoro-methoxy)benzene-1-sulfonyl chloride

Downstream raw materials:

1-(methylsulfonyl)-4-(trifluoromethoxy)benzene

Refernces