4-chloro-1,3,5-trimethyl-1H-pyrazole

Base Information

• Chemical Name: 4-chloro-1,3,5-trimethyl-1H-pyrazole
• CAS No.: 56079-15-3
• Molecular Formula: C6H9ClN2
• Molecular Weight: 144.60200
• Hs Code.: 2933199090
• European Community (EC) Number: 839-590-7
• DSSTox Substance ID: DTXSID70902901
• Nikkaji Number: J2.224.926F
• Mol file: 56079-15-3.mol

Synonyms:4-chloro-1,3,5-trimethyl-1H-pyrazole;56079-15-3;4-chloro-1,3,5-trimethylpyrazole;NoName_3477;SCHEMBL1196791;DTXSID70902901;1,3,5-trimethyl-4-chloropyrazole;MFCD00464340;AKOS002656999;LS-01680;CS-0331767

Chemical Property of 4-chloro-1,3,5-trimethyl-1H-pyrazole

Chemical Property:

• PSA: 17.82000
• LogP: 1.69030
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 144.0454260
• Heavy Atom Count: 9
• Complexity: 107

Purity/Quality:

98%min ^*data from raw suppliers

4-chloro-1,3,5-trimethyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=NN1C)C)Cl

Technology Process of 4-chloro-1,3,5-trimethyl-1H-pyrazole

There total 4 articles about 4-chloro-1,3,5-trimethyl-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: 70.0%

1,3,5-trimethyl-1H-pyrazole (1072-91-9) → 4-chloro-1,3,5-trimethyl-1H-pyrazole (56079-15-3)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; for 4h; regioselective reaction; Reflux;

DOI:10.3184/174751914X14137288281925

Reference yield:

3,5-dimethyl-1H-pyrazole (67-51-6) → 4-chloro-1,3,5-trimethyl-1H-pyrazole (56079-15-3)

Guidance literature:

Multi-step reaction with 2 steps

1: absolute diethyl ether; sulfuryl chloride / <0

2: diluted NaOH-solution

With sodium hydroxide; sulfuryl dichloride; diethyl ether;

Reference yield:

4-Chloro-3,5-dimethylpyrazole (15953-73-8) + dimethyl sulfate (77-78-1) → 4-chloro-1,3,5-trimethyl-1H-pyrazole (56079-15-3)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

4-Chloro-3,5-dimethylpyrazole

dimethyl sulfate

1,3,5-trimethyl-1H-pyrazole

3,5-dimethyl-1H-pyrazole