5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid

Base Information

• Chemical Name: 5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
• CAS No.: 128455-63-0
• Molecular Formula: C6H4ClF3N2O2
• Molecular Weight: 228.558
• Hs Code.: 2933199090
• European Community (EC) Number: 671-543-4
• DSSTox Substance ID: DTXSID30378724
• Nikkaji Number: J284.550D
• Wikidata: Q82168275
• Mol file: 128455-63-0.mol

Synonyms:128455-63-0;5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid;5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid;MFCD00215443;5-chloro-1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid;SCHEMBL841261;DTXSID30378724;AMY12114;1H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)-;AKOS005070011;2F-374S;AC-27624;CS-0084727;FT-0620215;EN300-1929489;A805826;J-005604;J-517266;5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate;5-chloro-1-methyl-3-trifluoromethylpyrazol-4-carboxylic acid;5-chloro-1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylicacid,5-chloro-1-methyl-3-(trifluoromethyl)-;5-Chloro-3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid;5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR

Chemical Property of 5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid

Chemical Property:

• Vapor Pressure: 0.0014mmHg at 25°C
• Melting Point: 201 °C
• Boiling Point: 284.4 °C at 760 mmHg
• PKA: 1.77±0.50(Predicted)
• Flash Point: 125.8 °C
• PSA: 55.12000
• Density: 1.71 g/cm³
• LogP: 1.79050
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 227.9913396
• Heavy Atom Count: 14
• Complexity: 248

Purity/Quality:

97% ^*data from raw suppliers

5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid

There total 4 articles about 5-Chloro-1-Methyl-3-(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: 90.3%

5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (128455-62-9) → 5-chloro-1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid (128455-63-0)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene; In water; tert-butyl alcohol; at 20 ℃; for 14h;

Reference yield:

2,4-dihydro-2-methyl-5-trifluoromethyl-3H-pyrazol-3-one (1481-02-3) → 5-chloro-1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid (128455-63-0)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate

2: potassium permanganate

With potassium permanganate; trichlorophosphate; 1: Vilsmeier-Haack reaction;

DOI:10.1002/jhet.591

Reference yield:

2-methyl-5-trifluoromethyl-2H-pyrazol-3-ol (122431-37-2) → 5-chloro-1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid (128455-63-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: trichlorophosphate / 1 h / -5 - 20 °C

1.2: 7 h / 55 - 100 °C

2.1: potassium permanganate / water; acetone / 4 h / 60 - 80 °C

With potassium permanganate; trichlorophosphate; In water; acetone; 1.1: |Vilsmeier-Haack Formylation / 1.2: |Vilsmeier-Haack Formylation;

DOI:10.1039/c8nj05150j

upstream raw materials:

5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

2,4-dihydro-2-methyl-5-trifluoromethyl-3H-pyrazol-3-one

2-methyl-5-trifluoromethyl-2H-pyrazol-3-ol

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