1-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]ethanone

Base Information

• Chemical Name: 1-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]ethanone
• CAS No.: 925580-76-3
• Molecular Formula: C₁₁H₉ClN₂O
• Molecular Weight: 220.658
• DSSTox Substance ID: DTXSID20586336
• Wikidata: Q82478445
• Mol file: 925580-76-3.mol

Synonyms:1-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]ethanone;925580-76-3;1-[1-(4-chlorophenyl)pyrazol-4-yl]ethanone;1-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl]ethan-1-one;1-(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)ethanone;1-(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)ethan-1-one;CHEMBRDG-BB 4010478;DTXSID20586336;MFCD08691477;STK487782;AKOS003237413;MCULE-5415779501;LS-01295;CS-0319072

Chemical Property of 1-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 220.0403406
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

98%min ^*data from raw suppliers

1-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl]ethanone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C1=CN(N=C1)C2=CC=C(C=C2)Cl

Technology Process of 1-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]ethanone

There total 2 articles about 1-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]ethanone 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: 60.0%

1-Chloro-4-fluorobenzene (352-33-0) + 1-(1H-pyrazol-4-yl)ethanone (25016-16-4) → 1-(1-(4-chlorophenyl)-1H-pyrazol-4-yl)ethanone (925580-76-3)

Guidance literature:

With tetrabutylammonium tetrafluoroborate; acetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In acetonitrile; at 20 ℃; for 36h; Sealed tube; Inert atmosphere; Irradiation; Electrolysis;

DOI:10.1002/anie.201909983

Reference yield:

chlorobenzene (108-90-7) + 1-(1H-pyrazol-4-yl)ethanone (25016-16-4) → 1-(1-(3-chlorophenyl)-1H-pyrazol-4-yl)ethanone (925142-81-0) + 1-(1-(2-chlorophenyl)-1H-pyrazol-4-yl)ethenone (925155-57-3) + 1-(1-(4-chlorophenyl)-1H-pyrazol-4-yl)ethanone (925580-76-3)

Guidance literature:

With C₂₄H₄₂N₃⁽¹⁺⁾*ClO₄^(1-); lithium perchlorate; acetic acid; In acetonitrile; at 20 ℃; for 80h; Overall yield = 55 percent; Overall yield = 48.6 mg; Electrochemical reaction; Sealed tube; Irradiation;

DOI:10.1002/anie.201906381

upstream raw materials:

chlorobenzene

1-(1H-pyrazol-4-yl)ethanone

1-Chloro-4-fluorobenzene