4-Trifluoromethyl thioanisole

Base Information

• Chemical Name: 4-Trifluoromethyl thioanisole
• CAS No.: 329-14-6
• Molecular Formula: C8H7F3S
• Molecular Weight: 192.205
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID40450843
• Nikkaji Number: J485.083A
• Wikidata: Q72513017
• Mol file: 329-14-6.mol

Synonyms:4-Trifluoromethyl thioanisole;329-14-6;4-Trifluoromethylthioanisole;1-methylsulfanyl-4-(trifluoromethyl)benzene;SCHEMBL695441;4-(Methylthio)benzotrifluoride;4-(Trifluoromethyl)Thioanisole;DTXSID40450843;VYGXLDXWNLTGIL-UHFFFAOYSA-N;MFCD09038792;AKOS006330963;Methyl(4-trifluoromethylphenyl) sulfide;CS-0194507;FT-0756888;E90188;J-516020;5-OXO-5-(3-OXO-3,4-DIHYDRO-2H-QUINOXALIN-1-YL)-PENTANOICACID

Chemical Property of 4-Trifluoromethyl thioanisole

Chemical Property:

• Vapor Pressure: 0.534mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 197.394 °C at 760 mmHg
• Flash Point: 73.182 °C
• PSA: 25.30000
• Density: 1.259 g/cm³
• LogP: 3.42730
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 192.02205588
• Heavy Atom Count: 12
• Complexity: 136

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Trifluoromethylthioanisole 97% ^*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)C(F)(F)F

Technology Process of 4-Trifluoromethyl thioanisole

There total 17 articles about 4-Trifluoromethyl thioanisole 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: 97.0%

p-trifluoromethylphenyl bromide (402-43-7) + S-Methylisothiourea sulfate (867-44-7,147895-43-0) → 1-(methylsulfanyl)-4-(trifluoromethyl)benzene (329-14-6)

Guidance literature:

With caesium carbonate; In dimethyl sulfoxide; at 80 ℃; for 1h;

DOI:10.1039/c8ob01758a

Reference yield: 94.0%

4-Iodobenzotrifluoride (455-13-0) + sodium thiomethoxide (5188-07-8) → 1-(methylsulfanyl)-4-(trifluoromethyl)benzene (329-14-6)

Guidance literature:

In N,N-dimethyl-formamide; at 45 ℃; for 21h;

DOI:10.1039/c5ob00549c

Reference yield: 90.0%

4-trifluoromethylbenzenethiol (825-83-2) + methyl iodide (74-88-4) → 1-(methylsulfanyl)-4-(trifluoromethyl)benzene (329-14-6)

Guidance literature:

With potassium hydroxide; hydrazine hydrate; for 1h; Ambient temperature;

upstream raw materials:

4-trifluoromethylbenzenethiol

methyl iodide

{CpFe(CO)2S(C₆H₄-p-CF₃)(CH₃)}I

p-nitrobenzotrifluoride

Downstream raw materials:

2-(4-(trifluoromethyl)phenyl)benzoxazole

tert-butyl methyl{3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}carbamate

4-trifluoromethylbenzoic acid

4-trifluoromethylphenylboronic acid pinacol ester

Refernces

• 1、 Delcaillau, Tristan,Boehm, Philip,Morandi, Bill. "Nickel-Catalyzed Reversible Functional Group Metathesis between Aryl Nitriles and Aryl Thioethers". . p. 3723 - 3728. Retrieved 2021/04/07.
• 2、 Kuninobu, Yoichiro,Naito, Morio,Torigoe, Takeru,Yamanaka, Masahiro,Zeng, Jialin. "Iridium-Catalyzed ortho-C-H Borylation of Thioanisole Derivatives Using Bipyridine-Type Ligand". supporting information. . Retrieved 2020/05/08.