5-(3-chlorophenyl)-1H-pyrazole

Base Information

• Chemical Name: 5-(3-chlorophenyl)-1H-pyrazole
• CAS No.: 59843-69-5
• Molecular Formula: C9H7ClN2
• Molecular Weight: 178.621
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80370955
• Wikidata: Q82158148
• Mol file: 59843-69-5.mol

Synonyms:5-(3-chlorophenyl)-1H-pyrazole;59843-69-5;3-(3-Chlorophenyl)-1H-pyrazole;3-(3-Chlorophenyl)pyrazole;SCHEMBL746593;DTXSID80370955;HSZSUEDJQQWSHX-UHFFFAOYSA-N;MFCD09860599;STL466958;AKOS009157441;AKOS023547076;PS-3932;A913835

Chemical Property of 5-(3-chlorophenyl)-1H-pyrazole

Chemical Property:

• Boiling Point: 371.2 °C at 760 mmHg
• Flash Point: 209.9 °C
• PSA: 28.68000
• Density: 1.292 g/cm³
• LogP: 2.73010
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 178.0297759
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

NLT 98% ^*data from raw suppliers

3-(3-Chlorophenyl)-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=CC=NN2

Technology Process of 5-(3-chlorophenyl)-1H-pyrazole

There total 5 articles about 5-(3-chlorophenyl)-1H-pyrazole 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: 66.0%

1-bromo-3-chlorobenzene (108-37-2) + N,N-dimethyl-1H-pyrazole-1-sulfonamide (133228-21-4) → 3-(3-chlorophenyl)-1H-pyrazole (59843-69-5)

Guidance literature:

With 2-Ethylhexanoic acid; palladium diacetate; potassium carbonate; tricyclohexylphosphine; In 5,5-dimethyl-1,3-cyclohexadiene; at 20 - 140 ℃; for 22h; Sealed tube; Inert atmosphere;

DOI:10.1002/adsc.201301139

Reference yield:

5-(3-chlorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole → 3-(3-chlorophenyl)-1H-pyrazole (59843-69-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 2h;

Reference yield:

3-(3-chlorophenyl)-3-oxopropanal (913820-56-1) → 3-(3-chlorophenyl)-1H-pyrazole (59843-69-5)

Guidance literature:

With hydrazine; In ethanol;

upstream raw materials:

3-(3-chlorophenyl)-3-oxopropanal

1-bromo-3-chlorobenzene

N,N-dimethyl-1H-pyrazole-1-sulfonamide

3'-Chloroacetophenone

Downstream raw materials:

4-((3-(3-chlorophenyl)-1H-pyrazol-1-yl)methyl)-8-fluoroquinolin-2(1H)-one

1-(3-methyl-4-chlorophenyl)-3-(3-chlorophenyl)-1H-pyrazole

methyl N-[[2-chloro-5-[3-(4-chlorophenyl)-1H-pyrazol-1-yl]phenyl]methyl]carbamate

1-(3-bromomethyl-4-chlorophenyl)-3-(3-chlorophenyl)-1H-pyrazole

Refernces

• 1、 Kumpulainen, Esa T. T.,Pohjakallio, Antti. "Selective palladium-catalyzed direct C-H arylation of unsubstituted N-protected pyrazoles". supporting information. p. 1555 - 1561. Retrieved 2014/06/09.