Ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate

Base Information

• Chemical Name: Ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate
• CAS No.: 58756-26-6
• Molecular Formula: C11H10 N2 O2 S
• Molecular Weight: 234.27
• DSSTox Substance ID: DTXSID20380275
• Wikidata: Q82170448
• Mol file: 58756-26-6.mol

Synonyms:ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate;58756-26-6;ethyl 4-phenylthiadiazole-5-carboxylate;4-Phenyl-[1,2,3]thiadiazole-5-carboxylic acid ethyl ester;SCHEMBL6816550;DTXSID20380275;MFCD00173832;SDCCGMLS-0066090.P001;BB 0218642;FT-0626102

Chemical Property of Ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate

Chemical Property:

• Vapor Pressure: 3.35E-06mmHg at 25°C
• Boiling Point: 387.2°Cat760mmHg
• Flash Point: 188°C
• PSA: 80.32000
• Density: 1.266g/cm³
• LogP: 2.38180
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 234.04629874
• Heavy Atom Count: 16
• Complexity: 244

Purity/Quality:

98%min ^*data from raw suppliers

4-Phenyl-[1,2,3]thiadiazole-5-carboxylicacidethylester 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N=NS1)C2=CC=CC=C2

Technology Process of Ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate

There total 6 articles about Ethyl 4-phenyl-1,2,3-thiadiazole-5-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:

3-phenyl-3-semicarbazono-propionic acid ethyl ester (58756-33-5) → ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate (58756-26-6)

Guidance literature:

With thionyl chloride;

DOI:10.1002/jps.2600650234

Reference yield:

C13H16N2O4 → ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate (58756-26-6)

Guidance literature:

With thionyl chloride; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/acs.orglett.6b00541

Reference yield:

ethyl 3-oxo-3-phenylpropionate (94-02-0) → ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate (58756-26-6)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene-4-sulfonic acid / toluene / 60 °C

2: thionyl chloride / dichloromethane / 0 - 20 °C

With thionyl chloride; toluene-4-sulfonic acid; In dichloromethane; toluene;

DOI:10.1021/acs.orglett.6b00541

upstream raw materials:

3-phenyl-3-semicarbazono-propionic acid ethyl ester

C₁₂H₁₅N₃O₃

3,3-diethoxy-2-phenyl-propionic acid ethyl ester

ethyl 3-oxo-2-phenylpropanoate

Downstream raw materials:

4-phenyl-[1,2,3]thiadiazole-5-carboxylic acid hydrazide

4-phenyl-[1,2,3]thiadiazole-5-carboxylic acid

phenyl 4-phenyl-1,2,3-thiadiazol-5-yl ketone

(4-Phenyl-[1,2,3]thiadiazol-5-yl)-p-tolyl-methanone

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