2-((Trifluoromethyl)thio)benzoic acid

Base Information

• Chemical Name: 2-((Trifluoromethyl)thio)benzoic acid
• CAS No.: 37526-67-3
• Molecular Formula: C8H5F3O2S
• Molecular Weight: 222.18400
• Hs Code.: 2930909090
• European Community (EC) Number: 825-454-4
• DSSTox Substance ID: DTXSID10380683
• Wikidata: Q82171077
• Mol file: 37526-67-3.mol

Synonyms:2-((Trifluoromethyl)thio)benzoic acid;37526-67-3;2-(trifluoromethylthio)benzoic acid;2-(trifluoromethylsulfanyl)benzoic Acid;2-[(trifluoromethyl)thio]benzoic acid;2-[(trifluoromethyl)sulfanyl]benzoic acid;o-(trifluoromethylthio)benzoic acid;SCHEMBL1449047;DTXSID10380683;2-((Trifluoromethyl)thio)benzoicacid;MFCD00236336;AKOS009144697;AT22887;PS-7825;CS-0147316;EN300-35736;A874079;Z276573122

Chemical Property of 2-((Trifluoromethyl)thio)benzoic acid

Chemical Property:

• PSA: 62.60000
• LogP: 2.99670
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 221.99623506
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

95% ^*data from raw suppliers

2-(Trifluoromethylthio)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)SC(F)(F)F

Technology Process of 2-((Trifluoromethyl)thio)benzoic acid

There total 2 articles about 2-((Trifluoromethyl)thio)benzoic acid 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: 78.0%

Langlois reagent (2926-29-6) + Thiosalicylic acid (147-93-3) → 2-trifluoromethylsulfanylbenzoic acid (37526-67-3)

Guidance literature:

With iodine pentoxide; In dimethyl sulfoxide; at 110 ℃; for 24h;

DOI:10.1039/c5cy01561h

Reference yield:

→ 2-trifluoromethylsulfanylbenzoic acid (37526-67-3)

Guidance literature:

Ethyl-o-(trifluormethylthio)benzoat, NaOH/EtOH;

DOI:10.1021/jo00871a037

Reference yield: 60.0%

2-trifluoromethylsulfanylbenzoic acid (37526-67-3) → C16H8F6O4S2 (79865-52-4)

Guidance literature:

With dihydrogen peroxide; dicyclohexyl-carbodiimide; In diethyl ether; dichloromethane; at 0 - 2 ℃;

upstream raw materials:

Langlois reagent

Thiosalicylic acid

Downstream raw materials:

C₁₆H₈F₆O₄S₂

phenyl 2-(trifluoromethylthio)benzoate

3-methyl-6-trifluoromethyl-2-(2-trifluoromethylsulfinylphenyl)-3H-imidazo[4,5-b]pyridine

3-methyl-6-trifluoromethyl-2-(2-trifluoromethylsulfonylphenyl)-3H-imidazo[4,5-b]pyridine

Refernces

• 1、 -. "Process for preparing aryl trifluoromethylsulfides". . . Retrieved 2008/06/13.