1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

Base Information

• Chemical Name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• CAS No.: 126674-98-4
• Molecular Formula: C6H4 Cl F3 N2 O
• Molecular Weight: 212.559
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID70383231
• Nikkaji Number: J2.894.533G
• Wikidata: Q82174881
• Mol file: 126674-98-4.mol

Synonyms:1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride;126674-98-4;1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride;1H-Pyrazole-4-carbonyl chloride, 1-methyl-3-(trifluoromethyl)-;1-Methyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl chloride;SCHEMBL974230;DTXSID70383231;MFCD04115394;STL584811;AKOS016009523;MS-22181;FT-0648363;1-methyl-3-trifluoromethylpyrazole-4-carbonyl chloride;3-trifluoromethyl-1-methyl-1H-pyrazole-4-carbonyl chloride;1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid chloride;1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid chloride

Chemical Property of 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

Chemical Property:

• Vapor Pressure: 0.0209mmHg at 25°C
• Refractive Index: 1.501
• Boiling Point: 251.1°Cat760mmHg
• PKA: -3?+-.0.10(Predicted)
• Flash Point: 105.6°C
• PSA: 34.89000
• Density: 1.56g/cm³
• LogP: 1.81790
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 211.9964249
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

98%min ^*data from raw suppliers

1-Methyl-3-trifluoromethyl-1H-pyrazole-4-carbonylchloride 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

There total 7 articles about 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride 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: 100.0%

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (113100-53-1) → 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl chloride (126674-98-4)

Guidance literature:

With phosphorus pentachloride; In diethyl ether; at 20 ℃;

DOI:10.1007/s00706-009-0187-6

Reference yield:

ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate (111493-74-4) → 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl chloride (126674-98-4)

Guidance literature:

Multi-step reaction with 2 steps

1: lithium hydroxide / tetrahydrofuran / 2 h / 70 °C / pH 5

2: thionyl chloride / 8 h / Reflux

With thionyl chloride; lithium hydroxide; In tetrahydrofuran;

DOI:10.3390/molecules171214205

Reference yield:

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) → 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl chloride (126674-98-4)

Guidance literature:

Multi-step reaction with 4 steps

1: hydrazine hydrate / methanol / 3 h / 80 °C

2: sodium hydride / N,N-dimethyl-formamide / 20.33 h / 0 - 20 °C

3: lithium hydroxide / tetrahydrofuran / 2 h / 70 °C / pH 5

4: thionyl chloride / 8 h / Reflux

With thionyl chloride; sodium hydride; hydrazine hydrate; lithium hydroxide; In tetrahydrofuran; methanol; N,N-dimethyl-formamide;

DOI:10.3390/molecules171214205

upstream raw materials:

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

ethyl 3-trifluoromethyl-1H-pyrazole-4-carboxylate

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

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

Downstream raw materials:

N-(ortho-(2,5-difluorophenyl)phenyl)-1-methyl-3-trifluoromethylpyrazole-4-carboxamide

1-methyl-N-(2-phenyl-3-furyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-(2-(4-chlorophenyl)-3-furyl)-1-methyl-3-(trifluoromethyl)-1H-pyrrazole-4-carboxamide

1-methyl-N-(4-methylpyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide