1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carbonyl chloride

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carbonyl chloride
• CAS No.: 175137-19-6
• Molecular Formula: C11H5Cl2F3N2O
• Molecular Weight: 309.075
• Hs Code.: 2933199090
• European Community (EC) Number: 638-947-2
• DSSTox Substance ID: DTXSID40371504
• Wikidata: Q82158853
• Mol file: 175137-19-6.mol

Synonyms:175137-19-6;2-(4-Chlorophenyl)-3-(Trifluoromethyl)Pyrazole-4-Carbonyl Chloride;1-(4-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carbonyl chloride;1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;SCHEMBL2856010;DTXSID40371504;MFCD00068143;1H-Pyrazole-4-carbonyl chloride, 1-(4-chlorophenyl)-5-(trifluoromethyl)-;AKOS015850316;PS-10707;CS-0316411;FT-0605692;A811777;1-(4-chlorophenyl)-5-(trifluoromethyl)-4-pyrazolecarbonyl chloride;1-(4-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride

Chemical Property of 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carbonyl chloride

Chemical Property:

• Vapor Pressure: 6.74E-10mmHg at 25°C
• Melting Point: 51oC
• Boiling Point: 120oC
• Flash Point: 252.5oC
• PSA: 34.89000
• Density: 1.361g/cm3
• LogP: 3.92350
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 307.9731027
• Heavy Atom Count: 19
• Complexity: 345

Purity/Quality:

99%, ^*data from raw suppliers

2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C(=C(C=N2)C(=O)Cl)C(F)(F)F)Cl

Technology Process of 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carbonyl chloride

There total 3 articles about 1-(4-Chlorophenyl)-5-(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:

1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-80-6) → 1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride (175137-19-6)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 1h;

Reference yield:

1-(4-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (112055-36-4) → 1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride (175137-19-6)

Guidance literature:

Multi-step reaction with 2 steps

1: lithium hydroxide / tetrahydrofuran; water / 1 h / 80 °C

2: thionyl chloride / Reflux

With thionyl chloride; lithium hydroxide; In tetrahydrofuran; water;

DOI:10.1021/acs.jafc.0c05702

Reference yield:

N-4-chlorophenylhydrazine (1073-69-4) → 1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride (175137-19-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: acetic anhydride / 4 h / 130 °C

1.2: 5 h / 100 °C

2.1: lithium hydroxide / tetrahydrofuran; water / 1 h / 80 °C

3.1: thionyl chloride / Reflux

With thionyl chloride; acetic anhydride; lithium hydroxide; In tetrahydrofuran; water;

DOI:10.1021/acs.jafc.0c05702

upstream raw materials:

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

1-(4-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester

N-4-chlorophenylhydrazine

Downstream raw materials:

4-[4-(1-(4-chlorophenyl)-5-amidinopyrazol-4-yl)(1,3-thiazol-2-yl)]-5-methylthiothiophene-2-carboxamidine

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