Pyrazole

Base Information

• Chemical Name: Pyrazole
• CAS No.: 288-13-1
• Deprecated CAS: 116421-36-4,53153-43-8,1352186-78-7,1352186-78-7,53153-43-8
• Molecular Formula: C3H4N2
• Molecular Weight: 68.0782
• Hs Code.: 29331990
• European Community (EC) Number: 206-017-1
• NSC Number: 45410
• UNII: 3QD5KJZ7ZJ
• DSSTox Substance ID: DTXSID2059774
• Nikkaji Number: J5.452F
• Wikipedia: Pyrazole
• Wikidata: Q408908
• NCI Thesaurus Code: C45670
• Metabolomics Workbench ID: 50831
• ChEMBL ID: CHEMBL15967
• Mol file: 288-13-1.mol

Synonyms:1,2-diazole;pyrazole

Chemical Property of Pyrazole

Chemical Property:

• Appearance/Colour: white crystal
• Vapor Pressure: 0.887mmHg at 25°C
• Melting Point: 67-70 °C(lit.)
• Refractive Index: 1.528
• Boiling Point: 187 °C at 760 mmHg
• PKA: 2.49(at 25℃)
• Flash Point: 87.5 °C
• PSA: 28.68000
• Density: 1.116 g/cm³
• LogP: 0.40970
• Storage Temp.: Store below +30°C.
• Sensitive.: Hygroscopic
• Solubility.: Chloroform, Methanol
• Water Solubility.: SOLUBLE
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 68.037448136
• Heavy Atom Count: 5
• Complexity: 28.1

Purity/Quality:

99.6% ^*data from raw suppliers

Pyrazol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-52-20/21/22
• Safety Statements: 26-36/37-61-37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Pyrazoles
• Canonical SMILES: C1=CNN=C1
• Uses: Used as a ligand to prepare organometallic compounds.1,2 Chelating agent; in organic synthesis. Pyrazole is used in organic synthesis and asa chelating agent.

Technology Process of Pyrazole

There total 203 articles about 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: 99.0%

tert-butyl 1H-pyrazole-1-carboxylate (219580-32-2) → NH-pyrazole (288-13-1)

Guidance literature:

In methanol; at 120 ℃; for 0.333333h; under 5171.62 Torr; Microwave irradiation;

DOI:10.1016/j.tetlet.2008.12.074

Reference yield: 95.8%

ethyl 2-(difluoroacetyl)-3-(dimethylamino)acrylate → NH-pyrazole (288-13-1)

Guidance literature:

With sodium hydroxide; In water;

Reference yield: 91.1%

glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) → NH-pyrazole (288-13-1)

Guidance literature:

glycerol; With hydrazine hydrate; potassium iodide; sodium iodide; for 0.5h; under 3750.38 Torr; Large scale;

With sulfuric acid; at 160 ℃; for 2h; Temperature; Pressure; Large scale;

upstream raw materials:

diazomethane

Vinyl bromide

acetylene

Propargylic aldehyde

Downstream raw materials:

pyrazole-1-methanol

benzoylpyrazole

1-trichloromethanesulfenyl-1H-pyrazole

1H-pyrazole-3-carboxylic acid

Refernces

• 1、 Manukyan,Sahakyan,Gyulnazaryan, A. Kh.,Babakhanyan,Minasyan,Barseghyan. "Stevens rearrangement of unsaturated ammonium salts. Synthesis of substituted furans". . . Retrieved 2016.
• 2、 -. "Preparation method of dinotefuran". Paragraph 0013; 0048-0053. . Retrieved 2021/08/07.