4-Nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 4-Nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• CAS No.: 1322805-15-1
• Molecular Formula: C₅H₂F₃N₃O₄
• Molecular Weight: 225.084
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID30591618
• Wikidata: Q82485424
• Mol file: 1322805-15-1.mol

Synonyms:1322805-15-1;4-Nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid;4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;4-Nitro-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid;4-nitro-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 4-nitro-5-(trifluoromethyl)-;C5H2F3N3O4;SCHEMBL5243343;SCHEMBL9912568;DTXSID30591618;PSUXBAOGDOGJBK-UHFFFAOYSA-M;XCC80515;MFCD11845715;AKOS015833509;CS-10741;DB-167749;C72305;A888314;4-Nitro-5-(trifluoromethyl)pyrazole-3-carboxylic acid;4-Nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylicacid

Chemical Property of 4-Nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Boiling Point: 450.7±45.0 °C(Predicted)
• PKA: 0.98±0.35(Predicted)
• PSA: 111.80000
• Density: 1.893±0.06 g/cm3(Predicted)
• LogP: 1.55810
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 224.99974004
• Heavy Atom Count: 15
• Complexity: 288

Purity/Quality:

99%, ^*data from raw suppliers

4-Nitro-3-(trifluoromethyl)pyrazole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1(=C(NN=C1C(=O)O)C(F)(F)F)[N+](=O)[O-]

Technology Process of 4-Nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

There total 1 articles about 4-Nitro-3-(trifluoromethyl)-1H-pyrazole-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: 87.0%

3-methyl-4-nitro-5-(trifluoromethyl)-1H-pyrazole (27116-80-9) → 4-nitro-5-(trifluoromethyl)-1H-pyrazoIe-3-carboxyIic acid (1322805-15-1)

Guidance literature:

With potassium permanganate; In water; at 100 ℃; for 12h;

upstream raw materials:

3-methyl-4-nitro-5-(trifluoromethyl)-1H-pyrazole

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