Benzenethiol, 2,4,6-tris(trifluoromethyl)-

Base Information

• Chemical Name: Benzenethiol, 2,4,6-tris(trifluoromethyl)-
• CAS No.: 114071-28-2
• Molecular Formula: C9H3F9S
• Molecular Weight: 314.174
• DSSTox Substance ID: DTXSID10548807
• Nikkaji Number: J1.407.884C
• Wikidata: Q82427640
• Mol file: 114071-28-2.mol

Synonyms:Benzenethiol, 2,4,6-tris(trifluoromethyl)-;114071-28-2;SCHEMBL3191283;DTXSID10548807;CUBDAQNIOZEAJO-UHFFFAOYSA-N;2,4,6-Tris(trifluoromethyl)benzene-1-thiol

Chemical Property of Benzenethiol, 2,4,6-tris(trifluoromethyl)-

Chemical Property:

• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 313.98117473
• Heavy Atom Count: 19
• Complexity: 291

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C(F)(F)F)S)C(F)(F)F)C(F)(F)F

Technology Process of Benzenethiol, 2,4,6-tris(trifluoromethyl)-

There total 2 articles about Benzenethiol, 2,4,6-tris(trifluoromethyl)- 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: 60.0%

1,3,5-tris(trifluoromethyl)benzene (729-81-7) → 2,4,6-tris(trifluoromethyl)benzene-thiol (114071-28-2)

Guidance literature:

With sulfur; n-butyllithium; In diethyl ether; hexane; for 1h;

DOI:10.1016/0022-328X(87)80383-2

Reference yield:

benzene-1,3,5-tricarboxylic acid (554-95-0) → 2,4,6-tris(trifluoromethyl)benzene-thiol (114071-28-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 33 percent / SF₄ / 6 h / 150 °C

2: 60 percent / 1.6 M n-BuLi, S₈ / diethyl ether; hexane / 1 h

With sulfur; n-butyllithium; sulfur tetrafluoride; In diethyl ether; hexane;

DOI:10.1016/0022-328X(87)80383-2

Reference yield: 90.0%

2,4,6-tris(trifluoromethyl)benzene-thiol (114071-28-2) → Bis<2,4,6-tris(trifluormethyl)phenyl>disulfid (141233-01-4)

Guidance literature:

With iodine;

upstream raw materials:

1,3,5-tris(trifluoromethyl)benzene

benzene-1,3,5-tricarboxylic acid

Downstream raw materials:

Bis<2,4,6-tris(trifluormethyl)phenyl>disulfid

thallium(I)-2,4,6-tris(trifluormethyl)thiophenolate*0.5 1,4-dioxane

Zn₂(N(Si(CH₃)3)2)(S((CF₃)3C₆H₂))3

bis(η(5)-cyclopentadienyl)(tetrahydrofuran)[2,4,6-tris(trifluoromethyl)thiophenolato]ytterbium(III)

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