1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• CAS No.: 119083-00-0
• Molecular Formula: C6H5F3N2O2
• Molecular Weight: 194.113
• Hs Code.: 29331990
• European Community (EC) Number: 824-664-3
• DSSTox Substance ID: DTXSID10384560
• Mol file: 119083-00-0.mol

Synonyms:1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;119083-00-0;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-;Maybridge4_000816;1-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;SCHEMBL1196081;DTXSID10384560;HMS1523F02;AMY12075;MFCD04110182;STL411793;AKOS009227602;SB13873;IDI1_031398;AC-27614;DS-14837;CS-0061728;FT-0608071;M2753;EN300-40975;W17346;J-504964;Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;Z359317812;1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR

Chemical Property of 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.0013mmHg at 25°C
• Melting Point: 121.0 to 125.0 °C
• Refractive Index: 1.497
• Boiling Point: 285.573 °C at 760 mmHg
• PKA: 2.93±0.36(Predicted)
• Flash Point: 126.51 °C
• PSA: 55.12000
• Density: 1.566 g/cm³
• LogP: 1.13710
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 194.03031189
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=C(C=N1)C(=O)O)C(F)(F)F

Technology Process of 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

There total 4 articles about 1-methyl-5-(trifluoromethyl)-1H-pyrazole-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: 94.0%

ethyl 5-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate (231285-86-2) → 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (119083-00-0)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 0 - 20 ℃;

Reference yield: 33.0%

carbon dioxide (124-38-9,18923-20-1) + 1-methyl-5-(trifluoromethyl)-1H-pyrazole (153085-15-5) → 1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid (481065-92-3) + 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (119083-00-0)

Guidance literature:

1-methyl-5-(trifluoromethyl)-1H-pyrazole; With lithium diisopropyl amide; In tetrahydrofuran; hexane; at -75 ℃; for 0.75h;

carbon dioxide; Further stages.;

DOI:10.1002/1099-0690(200209)2002:17<2913::AID-EJOC2913>3.0.CO;2-D

Reference yield:

methyl 3-trichloromethyl-1-methyl-1H-pyrazole-4-carboxylate → 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (113100-53-1) + 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (119083-00-0)

Guidance literature:

With pyridine; hydrogen fluoride; at 125 - 155 ℃;

upstream raw materials:

carbon dioxide

1-methyl-5-(trifluoromethyl)-1H-pyrazole

ethyl 5-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate

ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate

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