2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic Acid

Base Information

• Chemical Name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic Acid
• CAS No.: 144061-16-5
• Molecular Formula: C11H6F3NO2S
• Molecular Weight: 273.23
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID70383392
• Wikidata: Q82175085
• Mol file: 144061-16-5.mol

Synonyms:144061-16-5;2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic Acid;2-(4-(Trifluoromethyl)phenyl)thiazole-4-carboxylic acid;2-(4-Trifluoromethyl-phenyl)-thiazole-4-carboxylic acid;2-(4-Trifluoromethyl-phenyl)thiazole-4-carboxylic acid;JL7;4-Thiazolecarboxylic acid, 2-[4-(trifluoromethyl)phenyl]-;SCHEMBL3533598;DTXSID70383392;NFDUVSSDGPDOLR-UHFFFAOYSA-N;MFCD05865138;AKOS005070634;AB22938;AT21450;CS-0207039;FT-0680422;4Z-0713;A808167;2-(4-Trifluoromethylphenyl)thiazole-4-carboxylicacid;J-505871;2-(4-(Trifluoromethyl)phenyl)thiazole-4-carboxylicacid;4-Thiazolecarboxylicacid,2-[4-(trifluoromethyl)phenyl]-

Chemical Property of 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic Acid

Chemical Property:

• Vapor Pressure: 2.71E-07mmHg at 25°C
• Melting Point: 186 °C
• Refractive Index: 1.558
• Boiling Point: 405.2 °C at 760 mmHg
• PKA: 3.33±0.10(Predicted)
• Flash Point: 198.9 °C
• PSA: 78.43000
• Density: 1.489 g/cm³
• LogP: 3.52710
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 273.00713409
• Heavy Atom Count: 18
• Complexity: 316

Purity/Quality:

99%, ^*data from raw suppliers

2-[4-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC(=CS2)C(=O)O)C(F)(F)F

Technology Process of 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic Acid

There total 3 articles about 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-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:

2-[4-(trifluoromethyl)phenyl]thiazole-4-carboxylic acid ethyl ester (175204-88-3) → 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (144061-16-5)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; at 80 ℃; for 12h;

DOI:10.1016/j.bmcl.2021.127846

Reference yield:

ethyl Bromopyruvate (70-23-5) + 4-trifluoromethylbenzthioamide (72505-21-6) → 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (144061-16-5)

Guidance literature:

ethyl Bromopyruvate; 4-trifluoromethylbenzthioamide; With sodium carbonate; In ethanol; at 80 ℃; for 4h;

With lithium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 6h;

DOI:10.1016/j.ejmech.2020.113106

Reference yield:

4-trifluoromethylphenylboronic acid (128796-39-4) → 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (144061-16-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 1,1'-bis-(diphenylphosphino)ferrocene; tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; toluene / 12 h / 90 °C

2: lithium hydroxide monohydrate / tetrahydrofuran; methanol / 12 h / 80 °C

With 1,1'-bis-(diphenylphosphino)ferrocene; tetrakis(triphenylphosphine) palladium⁽⁰⁾; lithium hydroxide monohydrate; potassium carbonate; In tetrahydrofuran; methanol; water; toluene; 1: |Suzuki Coupling;

DOI:10.1016/j.bmcl.2021.127846

upstream raw materials:

ethyl Bromopyruvate

4-trifluoromethylbenzthioamide

2-[4-(trifluoromethyl)phenyl]thiazole-4-carboxylic acid ethyl ester

4-trifluoromethylphenylboronic acid

Downstream raw materials:

C₁₁H₅ClF₃NOS

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