3-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 3-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• CAS No.: 618098-57-0
• Molecular Formula: C16H10ClFN2O
• Molecular Weight: 300.72
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID20395869
• Wikidata: Q82196219
• Mol file: 618098-57-0.mol

Synonyms:3-(4-CHLOROPHENYL)-1-(4-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE;618098-57-0;DTXSID20395869;MFCD05150391;AKOS009306579

Chemical Property of 3-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde

Chemical Property:

• PSA: 34.89000
• LogP: 4.14430
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 300.0465688
• Heavy Atom Count: 21
• Complexity: 354

Purity/Quality:

99% ^*data from raw suppliers

3-(4-CHLOROPHENYL)-1-(4-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NN(C=C2C=O)C3=CC=C(C=C3)F)Cl

Technology Process of 3-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde

There total 3 articles about 3-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde 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: 64.0%

(E)-1-(1-(4-chlorophenyl)ethylidene)-2-(4-fluorophenyl)hydrazine + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-4-carboxaldehyde (618098-57-0)

Guidance literature:

With trichlorophosphate; at 80 ℃; for 2h;

DOI:10.1021/acs.jmedchem.1c00837

Reference yield:

4-fluorophenylhydrazine (371-14-2) → 3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-4-carboxaldehyde (618098-57-0)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium acetate / ethanol / 10 - 80 °C

2: trichlorophosphate / 2 h / 80 °C

With potassium acetate; trichlorophosphate; In ethanol; 2: |Vilsmeier-Haack Formylation;

DOI:10.1021/acs.jmedchem.1c00837

Reference yield:

para-chloroacetophenone (99-91-2) + 4-fluorophenylhydrazine (371-14-2) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-4-carboxaldehyde (618098-57-0)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-formamide; at 20 - 70 ℃; for 5h;

DOI:10.1515/HC.2004.10.4-5.331

upstream raw materials:

para-chloroacetophenone

4-fluorophenylhydrazine

N,N-dimethyl-formamide

Downstream raw materials:

C₂₄H₁₂Cl₃FN₂O₂

C₂₅H₁₅Cl₂FN₂O₂

C₂₄H₁₃Cl₂FN₂O₂

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