BENZYL 2,2,2-TRIFLUOROETHYL SULFIDE

Base Information

• Chemical Name: BENZYL 2,2,2-TRIFLUOROETHYL SULFIDE
• CAS No.: 77745-03-0
• Molecular Formula: C9H9F3S
• Molecular Weight: 206.232
• Hs Code.: 2930909090
• European Community (EC) Number: 632-842-5
• DSSTox Substance ID: DTXSID10372245
• Nikkaji Number: J361.322D
• Wikidata: Q82159841
• Mol file: 77745-03-0.mol

Synonyms:Benzyl 2,2,2-trifluoroethyl sulfide;{[(2,2,2-Trifluoroethyl)sulfanyl]methyl}benzene;

Chemical Property of BENZYL 2,2,2-TRIFLUOROETHYL SULFIDE

Chemical Property:

• Melting Point: 74 °C
• Refractive Index: n20/D 1.490(lit.)
• Boiling Point: 198.7 °C at 760 mmHg
• Flash Point: 50 °F
• PSA: 25.30000
• Density: 1.219 g/cm³
• LogP: 3.48210
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 206.03770595
• Heavy Atom Count: 13
• Complexity: 138

Purity/Quality:

97% ^*data from raw suppliers

Benzyl2,2,2-TrifluoroethylSulphide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 11
• Safety Statements: 9-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSCC(F)(F)F
• Uses: Benzyl 2,2,2-Trifluoroethyl Sulphide is a useful intermediate for the preparation of trifluoroethanesulfonic acid

Technology Process of BENZYL 2,2,2-TRIFLUOROETHYL SULFIDE

There total 8 articles about BENZYL 2,2,2-TRIFLUOROETHYL 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: 81.0%

2,2,2-Trifluoroethyl p-toluenesulfonate (433-06-7) + phenylmethanethiol (100-53-8) → 2,2,2-trifluoroethylthiomethylbenzene (77745-03-0)

Guidance literature:

With sodium hydroxide; In water; N,N-dimethyl-formamide;

DOI:10.1021/jo00329a039

Reference yield: 78.0%

2,2,2-trifluorodiazoethane (371-67-5) + phenylmethanethiol (100-53-8) → 2,2,2-trifluoroethylthiomethylbenzene (77745-03-0)

Guidance literature:

With tetrakis(actonitrile)copper(I) hexafluorophosphate; In dichloromethane; at 20 ℃; for 19h; Inert atmosphere;

DOI:10.1002/anie.201511954

Reference yield: 58.0%

2,2,2-trifluoroethanol (75-89-8) + phenylmethanethiol (100-53-8) → 2,2,2-trifluoroethylthiomethylbenzene (77745-03-0)

Guidance literature:

With fluorosulfonyl fluoride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; at 40 ℃; for 0.333333h; Solvent; Temperature;

DOI:10.1039/c9sc03570b

upstream raw materials:

2,2,2-trifluoroethyl methanesulfonate

phenylmethanethiol

2,2,2-Trifluoroethyl p-toluenesulfonate

2,2,2-trifluorodiazoethane

Downstream raw materials:

2,2,2-trifluoroethanethiol

2,2,2-Trifluoroethanesulfonyl chloride

{[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]methyl}benzene

4-(1,1-dichloro2,2,2-trifluoro-ethylthio)methylbenzene

Refernces

• 1、 Hyde, Stephen,Veliks, Janis,Liégault, Beno?t,Grassi, David,Taillefer, Marc,Gouverneur, Véronique. "Copper-Catalyzed Insertion into Heteroatom-Hydrogen Bonds with Trifluorodiazoalkanes". supporting information. p. 3785 - 3789. Retrieved 2016/03/23.
• 2、 Langler, Richard Francis,Morrison, Nancy Ann. "Chemoselective reaction of a sulfonate ester with methoxide ions in preference to benzyl mercaptide anions". . p. 2385 - 2389. Retrieved 2007/10/02.