2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic Acid

Base Information

• Chemical Name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic Acid
• CAS No.: 117724-63-7
• Molecular Formula: C6H4F3NO2S
• Molecular Weight: 211.164
• Hs Code.: 2934100090
• European Community (EC) Number: 809-864-0
• DSSTox Substance ID: DTXSID20363346
• Nikkaji Number: J1.640.595G
• Wikidata: Q82147007
• Mol file: 117724-63-7.mol

Synonyms:117724-63-7;2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid;2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic Acid;2-methyl-4-trifluoromethylthiazole-5-carboxylic acid;MFCD00173295;5-Thiazolecarboxylic acid, 2-methyl-4-(trifluoromethyl)-;SINOMENINEHYDROCHLORIDE;SCHEMBL975710;2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylicAcid;DTXSID20363346;BCP14615;AKOS005071191;CS-W002467;AC-25694;SY014785;AM20080117;FT-0697380;M3078;8F-015;A24510;EN300-129545;J-509975;2-Methyl-4-trifluoromethyl-thiazole-5-carboxylic acid;5-Thiazolecarboxylicacid,2-methyl-4-(trifluoromethyl)-;2-Methyl-4-(trifluoromethyl)-13-thiazole-5-carboxylic acid;2-Methyl-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid;2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid, AldrichCPR

Chemical Property of 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic Acid

Chemical Property:

• Vapor Pressure: 0.0013mmHg at 25°C
• Melting Point: 186～187℃
• Refractive Index: 1.498
• Boiling Point: 285.5 °C at 760 mmHg
• PKA: 1.97±0.36(Predicted)
• Flash Point: 126.5 °C
• PSA: 78.43000
• Density: 1.57 g/cm³
• LogP: 2.16850
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 210.99148403
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

98% ^*data from raw suppliers

2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=C(S1)C(=O)O)C(F)(F)F
• Uses: 2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylic Acid can be used to prepare a fungicidal mixture.

Technology Process of 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic Acid

There total 6 articles about 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic 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: 93.5%

ethyl 2,2-dichloro-4,4,4-trifluoro-3-oxobutanoate (196698-26-7) + thioacetamide (62-55-5) → 2-methyl-4-trifluoromethylthiazole-5-carboxylic acid (117724-63-7)

Guidance literature:

With sodium hydroxide; for 2h; Concentration; Reflux;

Reference yield: 90.8%

thioacetamide (62-55-5) + ethyl 4,4,4-trifluoroacetoacetate (372-31-6) → 2-methyl-4-trifluoromethylthiazole-5-carboxylic acid (117724-63-7)

Guidance literature:

thioacetamide; ethyl 4,4,4-trifluoroacetoacetate; In acetonitrile; at 30 ℃; for 2.5h; Large scale;

With tri-n-propylamine; In acetonitrile; at 30 - 40 ℃; for 4h; Reagent/catalyst; Further stages; Large scale;

Reference yield: 85.05%

ethyl 4,4,4-trifluoroacetoacetate (372-31-6) + acetonitrile (75-05-8,26809-02-9) → 2-methyl-4-trifluoromethylthiazole-5-carboxylic acid (117724-63-7)

Guidance literature:

ethyl 4,4,4-trifluoroacetoacetate; acetonitrile; With hydrogen sulfide; chlorine; potassium hydroxide; at 0 - 25 ℃;

With triethylamine; for 3h; Reflux;

With sodium hydroxide; at 25 - 35 ℃; Reagent/catalyst; Temperature;

upstream raw materials:

ethyl 2-methyl-4-(trifluoromethyl)thiazole-5-carboxylate

ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate

thioacetamide

ethyl 4,4,4-trifluoroacetoacetate

Downstream raw materials:

(2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl)methanol

Refernces

• 1、 -. "Optimization process for synthesis of 2-methyl-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid". Paragraph 0010; 0011; 0012; 0013; 0014; 0015; 0016-0029. . Retrieved 2017/02/17.
• 2、 -. "A 2 - methyl - 4 - trifluoromethyl-thiazole - 5 - carboxylic acid". Paragraph 0025; 0026; 0027; 0028; 0029; 0030-0036. . Retrieved 2017/06/27.