ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate

Base Information

• Chemical Name: ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate
• CAS No.: 137487-60-6
• Molecular Formula: C₇H₉ClN₂O₂
• Molecular Weight: 188.614
• Hs Code.: 2933199090
• European Community (EC) Number: 847-052-8
• DSSTox Substance ID: DTXSID40567768
• Wikidata: Q82453775
• Mol file: 137487-60-6.mol

Synonyms:137487-60-6;ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate;1H-Pyrazole-4-carboxylic acid, 3-(chloromethyl)-, ethyl ester;Ethyl 5-(chloromethyl)pyrazole-4-carboxylate;5-Chloromethyl-1H-pyrazole-4-carboxylic acid ethyl ester;3-Chloromethyl-1H-pyrazole-4-carboxylic acid ethyl ester;SCHEMBL10719430;SCHEMBL21355777;DTXSID40567768;3-(Chloromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester;MFCD03411879;AKOS006334829;AKOS015960640;AB14222;BS-20849;Ethyl 5-chloromethyl-pyraZole-4-carboxylate;G11234;EN300-6762546;A807260

Chemical Property of ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate

Chemical Property:

• Boiling Point: 374.1±32.0 °C(Predicted)
• PKA: 10.82±0.50(Predicted)
• PSA: 54.98000
• Density: 1.318±0.06 g/cm3(Predicted)
• LogP: 1.32520
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 188.0352552
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

97% ^*data from raw suppliers

5-Chloromethyl-1H-pyrazole-4-carboxylic acid ethyl ester 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38-43
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NN=C1)CCl

Technology Process of ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate

There total 4 articles about ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate 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:

ethyl (E)-4-chloro-2-((dimethylamino)methylene)-3-oxobutanoate → ethyl 3-(chloromethyl)-1H-pyrazole-4-carboxylate (137487-60-6)

Guidance literature:

With hydrazine; In toluene; at 0 ℃; for 3h;

Reference yield:

ethyl-4-chloro-2-(ethoxymethylene)-3-oxobutanoate (91168-75-1) → ethyl 3-(chloromethyl)-1H-pyrazole-4-carboxylate (137487-60-6)

Guidance literature:

Reference yield:

ethyl (2Z)-3-(dimethylamino)prop-2-enoate (114894-59-6) → ethyl 3-(chloromethyl)-1H-pyrazole-4-carboxylate (137487-60-6)

Guidance literature:

Multi-step reaction with 2 steps

1: α-picoline / toluene / 4 h / -5 - 25 °C

2: hydrazine / toluene / 3 h / 0 °C

With α-picoline; hydrazine; In toluene;

upstream raw materials:

ethyl-4-chloro-2-(ethoxymethylene)-3-oxobutanoate

ethyl (2-chloroaceto)acetate

ethyl (2Z)-3-(dimethylamino)prop-2-enoate

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