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

Base Information

• Chemical Name: 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• CAS No.: 36640-40-1
• Molecular Formula: C16H11 F N2 O
• Molecular Weight: 266.275
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID30351471
• Nikkaji Number: J2.060.485I
• Wikidata: Q82127910
• ChEMBL ID: CHEMBL1404267
• Mol file: 36640-40-1.mol

Synonyms:3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde;36640-40-1;3-(4-fluorophenyl)-1-phenylpyrazole-4-carbaldehyde;3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde;MLS001164445;MFCD00496847;SMR000496666;3-Methylcoumarone;Cambridge id 5628278;cid_700989;CHEMBL1404267;SCHEMBL11250330;BDBM69635;DTXSID30351471;HMS2828P19;CS-M1034;BBL039630;STK349020;AKOS000115319;AS-35694;FT-0742362;EN300-00990;AB00091167-01;A913637;3-(4-fluorophenyl)-1-phenyl-4-pyrazolecarboxaldehyde;3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carbaldehyde;Z56764217;1-Phenyl-3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;3-(4-Fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxaldehyde

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

Chemical Property:

• Vapor Pressure: 6.43E-08mmHg at 25°C
• Melting Point: 158～160℃
• Boiling Point: 439.3°C at 760 mmHg
• Flash Point: 219.5°C
• PSA: 34.89000
• Density: 1.2g/cm³
• LogP: 3.49090
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 266.08554114
• Heavy Atom Count: 20
• Complexity: 324

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C=O

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

There total 15 articles about 3-(4-fluorophenyl)-1-phenyl-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: 95.0%

N,N-dimethyl-formamide (68-12-2,33513-42-7) + 1-(1-(4-fluorophenyl)ethylidene)-2-phenylhydrazine (1994-40-7) → 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde (36640-40-1)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; at 0 ℃; for 0.25h;

1-(1-(4-fluorophenyl)ethylidene)-2-phenylhydrazine; In N,N-dimethyl-formamide; at 75 ℃; for 5h; regioselective reaction;

DOI:10.1016/j.bioorg.2019.103023

Reference yield: 77.0%

1-(1-(4-fluorophenyl)ethylidene)-2-phenylhydrazine (1994-40-7) → 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde (36640-40-1)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-formamide; at 0 - 70 ℃; for 3h;

DOI:10.1039/c5ra04995d

Reference yield: 67.0%

1-(4-fluorobenzylidene)-2-phenylhydrazine (352-06-7) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde (36640-40-1)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; for 0.25h;

1-(4-fluorobenzylidene)-2-phenylhydrazine; at 75 - 80 ℃; for 5h;

DOI:10.1016/j.ejmech.2018.01.082

upstream raw materials:

N,N-dimethyl-formamide

1-(1-(4-fluorophenyl)ethylidene)-2-phenylhydrazine

1-(4-fluorophenyl)ethanone

phenylhydrazine

Downstream raw materials:

2-[3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazol-4-ylmethylene]-malonic acid diethyl ester

3-(p-Fluorphenyl)-1-phenyl-pyrazol-4-yl-acrylsaeure

3-(p-Fluorphenyl)-1-phenyl-pyrazol-4-yl-methylenmalon-saeure

3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid