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

Base Information

• Chemical Name: 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic Acid
• CAS No.: 54001-17-1
• Molecular Formula: C11H8 Cl N O2 S
• Molecular Weight: 253.709
• Hs Code.: 2934100090
• European Community (EC) Number: 870-072-3
• DSSTox Substance ID: DTXSID00377663
• Wikidata: Q82166968
• ChEMBL ID: CHEMBL1416174
• Mol file: 54001-17-1.mol

Synonyms:54001-17-1;2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic Acid;2-(4-Chlorophenyl)-4-methylthiazole-5-carboxylic acid;MFCD00141960;HMS2721K11;MLS000760890;SCHEMBL2069278;CHEMBL1416174;DTXSID00377663;LZNWUXDMQPUUDR-UHFFFAOYSA-N;BBL028272;STL226785;AKOS000273570;12F-341S;SMR000372204;CS-0453501;FT-0679932;EN300-14870;A870573;J-505951;2-(4-Chlorophenyl)-4-methylthiazole-5-carboxylicacid;4-Methyl-2-(4-chlorophenyl)thiazole-5-carboxylic acid;F3308-1099;Z108564452;2-(4-CHLOROPHENYL)-4-METHYL-1,3-THIAZOLE-5-CARBOXYLICACID

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

Chemical Property:

• Vapor Pressure: 9.94E-09mmHg at 25°C
• Melting Point: 268-269ºC
• Boiling Point: 445.8 ºC at 760 mmHg
• Flash Point: 223.4 ºC
• PSA: 78.43000
• Density: 1.423 g/cm³
• LogP: 3.47010
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 252.9964274
• Heavy Atom Count: 16
• Complexity: 269

Purity/Quality:

97% ^*data from raw suppliers

2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)O

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

There total 5 articles about 2-(4-chlorophenyl)-4-methyl-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: 92.0%

ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (54001-12-6) → 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (54001-17-1)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 85 ℃; for 1.5h;

DOI:10.1021/jm058056x

Reference yield: 80.0%

2-(4-chlorophenyl)-4-methyl-thiazole-5-carboxylic acid methyl ester (337924-65-9) → 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (54001-17-1)

Guidance literature:

With lithium hydroxide; water; In methanol; ethanol; for 1h; Reflux; Inert atmosphere;

DOI:10.1021/jm800412d

Reference yield:

4-chlorothiobenzamide (2521-24-6) → 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (54001-17-1)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 24 h / Heating

2: 92 percent / NaOH / ethanol; H₂O / 1.5 h / 85 °C

With sodium hydroxide; In ethanol; water;

DOI:10.1021/jm058056x

upstream raw materials:

ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

4-chlorothiobenzamide

2-(4-chlorophenyl)-4-methyl-thiazole-5-carboxylic acid methyl ester

4-chlorobenzamide

Downstream raw materials:

5-chlorocarbonyl-2-(4-chlorophenyl)-4-methylthiazole

2-(4-chloro-phenyl)-4-methyl-thiazole-5-carboxylic acid [4-(4-{1-[2-(tetrahydro-pyran-2-yloxy)-ethoxy]-5,6,7,8-tetrahydro-naphthalen-2-yl}-piperidin-1-yl)-butyl]-amide

N-[[(1-tert-butoxycarbonyl)piperidin-3-yl]methyl]-2-(4-chlorophenyl)-4-methylthiazole-5-carboxamide

2-(4-chloro-phenyl)-4-methyl-thiazole-5-carboxylic acid adamantan-1-ylmethyl ester