3-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

Base Information

• Chemical Name: 3-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• CAS No.: 108446-72-6
• Molecular Formula: C18H13 F N2 O2
• Molecular Weight: 308.312
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80387629
• Mol file: 108446-72-6.mol

Synonyms:DTXSID80387629;3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid;AKOS030659894

Chemical Property of 3-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

Chemical Property:

• Vapor Pressure: 1.99E-11mmHg at 25°C
• Boiling Point: 514.9°Cat760mmHg
• Flash Point: 265.2°C
• PSA: 55.12000
• Density: g/cm³
• LogP: 3.77620
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 308.09610582
• Heavy Atom Count: 23
• Complexity: 429

Purity/Quality:

99% ^*data from raw suppliers

3-[3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoicAcid ^*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=CC(=O)O
• Uses: 3-[3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic Acid is a useful reactant in organic synthesis.

Technology Process of 3-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

There total 8 articles about 3-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid 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: 97.0%

malonic acid (141-82-2) + 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde (36640-40-1) → 3-(p-Fluorphenyl)-1-phenyl-pyrazol-4-yl-acrylsaeure (108446-72-6,519137-39-4)

Guidance literature:

With pyridine; for 0.0833333h; microwave irradiation;

DOI:10.1081/SCC-120027241

Reference yield: 74.6%

malonic acid (141-82-2) + 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde (36640-40-1) → 3-(p-Fluorphenyl)-1-phenyl-pyrazol-4-yl-acrylsaeure (108446-72-6,519137-39-4) + 3-(p-Fluorphenyl)-1-phenyl-pyrazol-4-yl-methylenmalon-saeure (108446-66-8)

Guidance literature:

With piperidine; In pyridine; at 95 - 100 ℃;

Reference yield:

1-(1-(4-fluorophenyl)ethylidene)-2-phenylhydrazine (1994-40-7) → 3-(p-Fluorphenyl)-1-phenyl-pyrazol-4-yl-acrylsaeure (108446-72-6,519137-39-4)

Guidance literature:

Multi-step reaction with 4 steps

1: 70.1 percent / POCl₃

2: 71.1 percent / piperidine

3: 74.8 percent / NaOH / methanol; H₂O / 2 h / Heating

4: pyridine / 0.5 h / 100 °C

With piperidine; sodium hydroxide; trichlorophosphate; In pyridine; methanol; water;

upstream raw materials:

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

malonic acid

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

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

Downstream raw materials:

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