4-Trifluoromethyl diphenyl sulfide

Base Information

• Chemical Name: 4-Trifluoromethyl diphenyl sulfide
• CAS No.: 53451-90-4
• Molecular Formula: C13H9F3S
• Molecular Weight: 254.276
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50540805
• Nikkaji Number: J2.501.453G
• Wikidata: Q72511972
• Mol file: 53451-90-4.mol

Synonyms:4-Trifluoromethyl diphenyl sulfide;53451-90-4;1-phenylsulfanyl-4-(trifluoromethyl)benzene;phenyl(4-(trifluoromethyl)phenyl)sulfane;4-Trifluoromethyldiphenyl sulfide;4-TRIFLUOROMETHYLDIPHENYLSULFIDE;SCHEMBL4455809;DTXSID50540805;AKOS015898875;AC-16460;J-516019;1-(PHENYLSULFANYL)-4-(TRIFLUOROMETHYL)BENZENE

Chemical Property of 4-Trifluoromethyl diphenyl sulfide

Chemical Property:

• Vapor Pressure: 0.000841mmHg at 25°C
• Melting Point: 36 °C
• Refractive Index: 1.57
• Boiling Point: 314.8 °C at 760 mmHg
• Flash Point: 144.2 °C
• PSA: 25.30000
• Density: 1.29g/cm³
• LogP: 4.85660
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.03770595
• Heavy Atom Count: 17
• Complexity: 225

Purity/Quality:

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

4-TRIFLUOROMETHYL DIPHENYL SULFIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC2=CC=C(C=C2)C(F)(F)F

Technology Process of 4-Trifluoromethyl diphenyl sulfide

There total 48 articles about 4-Trifluoromethyl diphenyl sulfide 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: 99.0%

4-Iodobenzotrifluoride (455-13-0) + thiophenol (108-98-5) → phenyl 4-trifluoromethylphenyl sulfide (53451-90-4)

Guidance literature:

With (tris(3,5-dimethyl-1-pyrazolyl)methane)CuI; lithium tert-butoxide; In 1,4-dioxane; at 110 ℃; for 24h; chemoselective reaction; Inert atmosphere;

DOI:10.1021/ic300843a

Reference yield: 98.0%

S-phenyl 4-trifluoromethylbenzenecarbothioate (144406-22-4) → phenyl 4-trifluoromethylphenyl sulfide (53451-90-4)

Guidance literature:

With 1,3-bis[(diphenylphosphino)propane]dichloronickel(II); sodium carbonate; In 1,4-dioxane; at 160 ℃; for 15h; chemoselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1039/c8cc00271a

Reference yield: 98.0%

S-[4-(trifluoromethyl)phenyl] benzothioate (1607818-26-7) → phenyl 4-trifluoromethylphenyl sulfide (53451-90-4)

Guidance literature:

With 1,3-bis[(diphenylphosphino)propane]dichloronickel(II); sodium carbonate; In 1,4-dioxane; at 160 ℃; for 15h; chemoselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1039/c8cc00271a

upstream raw materials:

tetra-n-butylammonium cyanide

C₁₃H₉F₃N₂S

C₁₃H₉F₃N₂S

sodium thiophenolate

Downstream raw materials:

1-(trifluoromethyl)-4-(phenylsulfonyl)benzene

1-(phenylsulfinyl)-4-(trifluoromethyl)benzene

Refernces

• 1、 Kollár, László,Rajat Rao, Yalamarti Venkat,Zugó, Alexandra,Pongrácz, Péter. "Palladium-catalysed thioetherification of aryl and alkenyl iodides using 1,3,5-trithiane as sulfur source". . . Retrieved 2021/12/17.
• 2、 Cao, Han,Liu, Xuejing,Bie, Fusheng,Shi, Yijun,Han, Ying,Yan, Peng,Szostak, Michal,Liu, Chengwei. "Rh(I)-Catalyzed Intramolecular Decarbonylation of Thioesters". . p. 10829 - 10837. Retrieved 2021/07/28.