5-Chloro-1,3-dimethylpyrazole

Base Information

• Chemical Name: 5-Chloro-1,3-dimethylpyrazole
• CAS No.: 54454-10-3
• Molecular Formula: C5H7ClN2
• Molecular Weight: 130.577
• Hs Code.: 29331990
• DSSTox Substance ID: DTXSID30334663
• Nikkaji Number: J3.112.081K
• Wikidata: Q72449582
• Mol file: 54454-10-3.mol

Synonyms:5-Chloro-1,3-dimethyl-1H-pyrazole;54454-10-3;5-Chloro-1,3-dimethylpyrazole;1H-Pyrazole, 5-chloro-1,3-dimethyl-;1,3-dimethyl-5-chloropyrazole;5-chloro-1,3-dimethyl-pyrazole;SCHEMBL21061;DTXSID30334663;AMY12259;STR06047;1,3-Dimethyl-5-chloro-1H-pyrazole;MFCD00051650;AKOS009158531;SB20002;5-Chloro-1,3-dimethyl-1H-pyrazole #;BB 0304171;FT-0615310;EN300-40321;A830191;W-203054

Chemical Property of 5-Chloro-1,3-dimethylpyrazole

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 3.55mmHg at 25°C
• Refractive Index: 1.485-1.487
• Boiling Point: 157.5 °C at 760 mmHg
• PKA: 1.48±0.10(Predicted)
• Flash Point: 62.7 °C
• PSA: 17.82000
• Density: 1.21g/cm³
• LogP: 1.38190
• Solubility.: Chlorform
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 130.0297759
• Heavy Atom Count: 8
• Complexity: 86.5

Purity/Quality:

99% ^*data from raw suppliers

5-Chloro-1,3-dimethylpyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1)Cl)C
• Uses: 5-Chloro-1,3-dimethylpyrazole can be used in the syntheis of a Zolazepam (Z613500) metabolite.

Technology Process of 5-Chloro-1,3-dimethylpyrazole

There total 10 articles about 5-Chloro-1,3-dimethylpyrazole 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: 64.0%

4,4-dichlorobut-3-en-2-one (5780-61-0) + N,N-Dimethylhydrazine (57-14-7) → 5-chloro-1,3-dimethyl-pyrazole (54454-10-3) + 1,1,1-Trimethylhydrazinium chloride (5675-48-9)

Guidance literature:

In hexane;

DOI:10.1023/A:1022564707537

Reference yield:

5-chloro-3-methyl-1H-pyrazole (15953-45-4) + methyl iodide (74-88-4) → 3-chloro-1,5-dimethyl-1H-pyrazole (51500-32-4) + 5-chloro-1,3-dimethyl-pyrazole (54454-10-3)

Guidance literature:

With diethyl ether; at 100 ℃;

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + 5-chloro-3-methyl-1H-pyrazole (15953-45-4) → 3-chloro-1,5-dimethyl-1H-pyrazole (51500-32-4) + 5-chloro-1,3-dimethyl-pyrazole (54454-10-3)

Guidance literature:

With diethyl ether;

upstream raw materials:

diazomethane

5-chloro-3-methyl-1H-pyrazole

3-chloro-5-methyl-1H-pyrazole

methyl p-toluene sulfonate

Downstream raw materials:

1-phenyl-2-(5-chloro-3-methyl-1-pyrazolyl)ethanol

1-(2,4-dimethoxyphenyl)-2-(5-chloro-3-methyl-1-pyrazolyl)ethanol

5-(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-4-formyl-1,3-dimethylpyrazole

Refernces