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

Base Information

• Chemical Name: 4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
• CAS No.: 497833-03-1
• Molecular Formula: C6H4BrF3N2O2
• Molecular Weight: 273.00700
• Hs Code.: 2933199090
• European Community (EC) Number: 844-272-6
• Mol file: 497833-03-1.mol

Synonyms:4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;497833-03-1;4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic Acid;MFCD03419817;SCHEMBL19615258;XUA83303;STK313100;AKOS000308127;CS-0262741;EN300-83616;Z1245633671;4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylicacid

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

Chemical Property:

• PSA: 55.12000
• LogP: 1.89960
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 271.94082
• Heavy Atom Count: 14
• Complexity: 248

Purity/Quality:

99% ^*data from raw suppliers

4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

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

There total 2 articles about 4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-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: 70.0%

carbon dioxide (124-38-9,18923-20-1) + 4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole (497832-98-1) → 4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid (497833-03-1)

Guidance literature:

4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -75 ℃; for 0.0833333h;

carbon dioxide; Further stages.;

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

Reference yield:

1-methyl-5-(trifluoromethyl)-1H-pyrazole (153085-15-5) → 4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid (497833-03-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 67 percent / bromine; iron powder / 1 h / 100 °C

2: 70 percent / diisopropylamine; butyllithium / tetrahydrofuran; hexane / 0.08 h / -75 °C

With n-butyllithium; bromine; iron; diisopropylamine; In tetrahydrofuran; hexane;

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

Reference yield: 93.0%

4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid (497833-03-1) → 1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid (481065-92-3)

Guidance literature:

With sodium hydroxide; zinc; In water; at 25 ℃; for 1h;

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

upstream raw materials:

carbon dioxide

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

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

Downstream raw materials:

1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid