4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride

Base Information

• Chemical Name: 4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride
• CAS No.: 128141-47-9
• Molecular Formula: C₆H₆Cl₂N₂O
• Molecular Weight: 193.032
• DSSTox Substance ID: DTXSID90566706
• Wikidata: Q82452450
• Mol file: 128141-47-9.mol

Synonyms:128141-47-9;4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride;4-CHLORO-2,5-DIMETHYLPYRAZOLE-3-CARBONYL CHLORIDE;1H-Pyrazole-5-carbonyl chloride, 4-chloro-1,3-dimethyl- (9CI);4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonylchloride;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;SCHEMBL3578797;DTXSID90566706;BXRFTMCUMITBRU-UHFFFAOYSA-N;4-Chloro-2,5-dimethyl-2H-pyrazole-3-carbonyl chloride

Chemical Property of 4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride

Chemical Property:

• Boiling Point: 285.7±35.0 °C(Predicted)
• PKA: -1.72±0.10(Predicted)
• PSA: 34.89000
• Density: 1.48±0.1 g/cm3(Predicted)
• LogP: 1.76090
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.9857182
• Heavy Atom Count: 11
• Complexity: 176

Purity/Quality:

4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonylchloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1Cl)C(=O)Cl)C

Technology Process of 4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride

There total 6 articles about 4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride 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: 91.0%

1,3-dimethyl-4-chloropyrazole-5-carboxylic acid (98198-65-3) → 1,3-dimethyl-4-chloropyrazole-5-carboxylic acid chloride (128141-47-9)

Guidance literature:

With thionyl chloride; In toluene;

Reference yield:

ethyl 1,3-dimethyl-4-chloropyrazole-5-carboxylate (119169-63-0) → 1,3-dimethyl-4-chloropyrazole-5-carboxylic acid chloride (128141-47-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / water / 4 h / 80 °C

2: thionyl chloride / 1,2-dichloro-ethane / 4 h / Reflux

With thionyl chloride; sodium hydroxide; In water; 1,2-dichloro-ethane;

DOI:10.1002/jhet.2682

Reference yield:

ethyl 2,4-diketopentanoate (615-79-2) → 1,3-dimethyl-4-chloropyrazole-5-carboxylic acid chloride (128141-47-9)

Guidance literature:

Multi-step reaction with 5 steps

1: hydrazine hydrate / ethanol / -5 - 0 °C

2: N,N-dimethyl-formamide / 3 h / 60 °C

3: sulfuryl dichloride / 1,2-dichloro-ethane / 2 h / Reflux

4: sodium hydroxide / water / 4 h / 80 °C

5: thionyl chloride / 1,2-dichloro-ethane / 4 h / Reflux

With thionyl chloride; sulfuryl dichloride; hydrazine hydrate; sodium hydroxide; In ethanol; water; 1,2-dichloro-ethane; N,N-dimethyl-formamide;

DOI:10.1002/jhet.2682

upstream raw materials:

1,3-dimethyl-4-chloropyrazole-5-carboxylic acid

ethyl 2,4-diketopentanoate

ethyl 5-methyl-2H-pyrazole-3-carboxylate

ethyl 1,3-dimethylpyrazole-5-carboxylate

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