1-Phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride

Base Information

• Chemical Name: 1-Phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
• CAS No.: 175137-14-1
• Molecular Formula: C11H6 Cl F3 N2 O
• Molecular Weight: 274.63
• Hs Code.: 2933199090
• European Community (EC) Number: 671-962-2
• DSSTox Substance ID: DTXSID70380083
• Wikidata: Q82170128
• Mol file: 175137-14-1.mol

Synonyms:175137-14-1;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride;SCHEMBL1226618;DTXSID70380083;MFCD00068139;AKOS015840699;BP-11224;PS-10709;FT-0608248;A811773;1-phenyl-5-(trifluoromethyl)-4-pyrazolecarbonyl chloride;phenyl-5-trifluoromethyl-1h-pyrazole-4-carbonyl chloride;1-phenyl-5-trifluoromethyl-1h-pyrazole-4-carbonyl chloride;1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonylchloride;1H-Pyrazole-4-carbonylchloride,1-phenyl-5-(trifluoromethyl)-;1H-Pyrazole-4-carbonyl chloride, 1-phenyl-5-(trifluoromethyl)-;1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 8.13E-05mmHg at 25°C
• Melting Point: 40 °C
• Boiling Point: 110 °C
• Flash Point: 175.3°C
• PSA: 34.89000
• Density: 1.55g/cm³
• LogP: 3.27010
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 274.0120750
• Heavy Atom Count: 18
• Complexity: 318

Purity/Quality:

97% ^*data from raw suppliers

1-Phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)Cl)C(F)(F)F

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

There total 4 articles about 1-Phenyl-5-(trifluoromethyl)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-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-81-7) → 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (175137-14-1)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 0.5h;

Reference yield:

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) → 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (175137-14-1)

Guidance literature:

Multi-step reaction with 3 steps

1: methanol / 3 h / 0 - 80 °C

2: lithium hydroxide / tetrahydrofuran / 2 h / 70 °C

3: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 20 °C

With oxalyl dichloride; lithium hydroxide; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

Reference yield:

ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (112055-34-2) → 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (175137-14-1)

Guidance literature:

Multi-step reaction with 2 steps

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

2: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 20 °C

With oxalyl dichloride; lithium hydroxide; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

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

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

ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

phenylhydrazine

Downstream raw materials:

methyl ({4'-[({[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}amino)methyl][1,1'-biphenyl]-4-yl}oxy)acetate

(S)-1-((S)-2-hydroxy-2-(4-(5-(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)piperidine-3-carboxylic acid

C₁₆H₁₁F₃N₄O