Ethyl 5-bromomethyl-[1,2,3]thiadiazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 5-bromomethyl-[1,2,3]thiadiazole-4-carboxylate
• CAS No.: 80022-72-6
• Molecular Formula: C₆H₇BrN₂O₂S
• Molecular Weight: 251.104
• Hs Code.: 2934999090
• European Community (EC) Number: 842-512-4
• Mol file: 80022-72-6.mol

Synonyms:80022-72-6;ETHYL 5-BROMOMETHYL-[1,2,3]THIADIAZOLE-4-CARBOXYLATE;ethyl 5-(bromomethyl)-1,2,3-thiadiazole-4-carboxylate;ethyl 5-(bromomethyl)thiadiazole-4-carboxylate;Ethyl 5-bromomethyl-[1,2,3]-thiadiazole-4-carboxylate;MFCD11052373;AKOS015996791;AS-5750;CS-0237052;FT-0728935;EN300-177132;ethyl5-(bromomethyl)-1,2,3-thiadiazole-4-carboxylate

Chemical Property of Ethyl 5-bromomethyl-[1,2,3]thiadiazole-4-carboxylate

Chemical Property:

• Boiling Point: 338.4±52.0 °C(Predicted)
• PKA: -4.46±0.10(Predicted)
• PSA: 80.32000
• Density: 1.682±0.06 g/cm3(Predicted)
• LogP: 1.60970
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.94116
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 5-bromomethyl[1,2,3]thiadiazole-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SN=N1)CBr

Technology Process of Ethyl 5-bromomethyl-[1,2,3]thiadiazole-4-carboxylate

There total 2 articles about Ethyl 5-bromomethyl-[1,2,3]thiadiazole-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:

5-methyl-1,2,3-thiadiazole-4-carboxylic acid ethyl ester (29682-53-9) → 4-carbethoxy-5-bromomethyl-1,2,3-thiadiazole (80022-72-6)

Guidance literature:

With N-Bromosuccinimide; In tetrachloromethane; Heating; Irradiation;

Reference yield:

2-semicarbazono-butyric acid ethyl ester (90049-36-8) → 4-carbethoxy-5-bromomethyl-1,2,3-thiadiazole (80022-72-6)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂

2: NBS / CCl₄ / Heating; Irradiation

With N-Bromosuccinimide; thionyl chloride; In tetrachloromethane;

Reference yield: 70.0%

sodium thiophenolate (930-69-8) + 4-carbethoxy-5-bromomethyl-1,2,3-thiadiazole (80022-72-6) → 4-carbethoxy-5-phenylthiomethyl-1,2,3-thiadiazole (80022-47-5)

Guidance literature:

In ethanol; for 5h; Heating;

upstream raw materials:

5-methyl-1,2,3-thiadiazole-4-carboxylic acid ethyl ester

2-semicarbazono-butyric acid ethyl ester

Downstream raw materials:

4-carbethoxy-5-phenylthiomethyl-1,2,3-thiadiazole

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