{[(Difluoromethyl)thio]methyl}benzene

Base Information

• Chemical Name: {[(Difluoromethyl)thio]methyl}benzene
• CAS No.: 68965-44-6
• Molecular Formula: C8H8F2S
• Molecular Weight: 174.214
• DSSTox Substance ID: DTXSID70468517
• Nikkaji Number: J1.876.052E
• Mol file: 68965-44-6.mol

Synonyms:68965-44-6;{[(difluoromethyl)thio]methyl}benzene;Difluoromethylsulfanylmethylbenzene;{[(difluoromethyl)sulfanyl]methyl}benzene;Benzene, [[(difluoromethyl)thio]methyl]-;([(DIFLUOROMETHYL)SULFANYL]METHYL)BENZENE;Benzyl difluoromethyl sulfide;benzyl-difluoromethyl sulfide;Benzyl(difluoromethyl)sulfane;Benzyl(difluoromethyl) sulfide;difluoromethyl benzyl thioether;SCHEMBL3922984;DTXSID70468517;AKOS008961884;CS-0248388;EN300-39720;E84167;Z55626056

Chemical Property of {[(Difluoromethyl)thio]methyl}benzene

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 174.03147775
• Heavy Atom Count: 11
• Complexity: 100

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC(F)F

Technology Process of {[(Difluoromethyl)thio]methyl}benzene

There total 17 articles about {[(Difluoromethyl)thio]methyl}benzene 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: 98.0%

benzyl thiocyanate (3012-37-1) + trimethyl(difluoromethyl)silane (65864-64-4) → [(difluoromethyl)thio]methylbenzene (68965-44-6)

Guidance literature:

With copper(I) thiocyanate; cesium fluoride; In N,N-dimethyl-formamide; at 20 ℃; for 12h; Reagent/catalyst; Solvent; Inert atmosphere;

DOI:10.1002/anie.201500899

Reference yield: 97.0%

diethyl (bromodifluoromethyl)phosphonate (65094-22-6) + phenylmethanethiol (100-53-8) → [(difluoromethyl)thio]methylbenzene (68965-44-6)

Guidance literature:

With potassium hydroxide; In water; acetonitrile; at -78 ℃; for 4h;

Reference yield: 93.0%

[bromo(difluoro)methyl]-trimethyl-silane (115262-01-6) + phenylmethanethiol (100-53-8) → [(difluoromethyl)thio]methylbenzene (68965-44-6)

Guidance literature:

With potassium hydroxide; In dichloromethane; water; at 0 ℃; for 0.5h;

DOI:10.1002/anie.201306703

upstream raw materials:

Chlorodifluoromethane

phenylmethanethiol

N-toluylsulfonyl S-difluoromethyl S-phenyl sulfoximine

[bromo(difluoro)methyl]-trimethyl-silane

Downstream raw materials:

N-chlorophthalimide