Methyl 2,1,3-benzothiadiazole-5-carboxylate

Base Information

• Chemical Name: Methyl 2,1,3-benzothiadiazole-5-carboxylate
• CAS No.: 175204-21-4
• Molecular Formula: C₈H₆N₂O₂S
• Molecular Weight: 194.214
• Hs Code.: 2934999090
• European Community (EC) Number: 673-062-5
• DSSTox Substance ID: DTXSID30351299
• Wikidata: Q82127611
• Mol file: 175204-21-4.mol

Synonyms:methyl 2,1,3-benzothiadiazole-5-carboxylate;175204-21-4;Methyl benzo-2,1,3-thiadiazole-5-carboxylate;methyl benzo[c][1,2,5]thiadiazole-5-carboxylate;ChemDiv3_004480;2,1,3-Benzothiadiazole-5-carboxylicacid, methyl ester;SCHEMBL1681173;2,1,3-Benzothiadiazole-5-carboxylic acid, methyl ester;DTXSID30351299;HMS1485L14;CCG-43204;MFCD00173948;STL355283;AKOS001664001;SDCCGMLS-0066194.P001;IDI1_022390;TS-00287;methyl2,1,3-benzothiadiazole-5-carboxylate;BB 0246857;CS-0448652;EU-0047917;FT-0628398;Methylbenzo-2,1,3-thiadiazole-5-carboxylate;Methyl benzo-2,1,3-thiadizole-5-carboxylate;methyl benzo[1,2,5]thiadiazole-5-carboxylate;E84143;A811908;methyl benzo[c]1,2,5-thiadiazole-5-carboxylate;SR-01000633142-1;2,1,3-Benzothiadiazole-5-Carboxylicacid Methyl Ester;BRD-K12239706-001-01-0;Benzo[1,2,5]thiadiazole-5-carboxylic acid methyl ester;benzo[1,2,5]thiadiazole-5-carboxylic acid methyl ester

Chemical Property of Methyl 2,1,3-benzothiadiazole-5-carboxylate

Chemical Property:

• Vapor Pressure: 0.00187mmHg at 25°C
• Melting Point: 88oC
• Boiling Point: 292.1°C at 760 mmHg
• Flash Point: 130.4°C
• PSA: 80.32000
• Density: 1.413g/cm³
• LogP: 1.47790
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 194.01499861
• Heavy Atom Count: 13
• Complexity: 212

Purity/Quality:

97% ^*data from raw suppliers

Methyl 2,1,3-benzothiadiazole-5-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC2=NSN=C2C=C1

Technology Process of Methyl 2,1,3-benzothiadiazole-5-carboxylate

There total 2 articles about Methyl 2,1,3-benzothiadiazole-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: 100.0%

Methyl 3,4-diaminobenzoate (36692-49-6) → methyl benzo-2,1,3-thiadiazole-5-carboxylate (175204-21-4)

Guidance literature:

With thionyl chloride; triethylamine; In dichloromethane; for 4h; Inert atmosphere; Reflux;

DOI:10.1007/s00044-015-1363-3

Reference yield:

3,4-diaminobenzoic acid (619-05-6) → methyl benzo-2,1,3-thiadiazole-5-carboxylate (175204-21-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / 3 h / 0 °C / Inert atmosphere; Reflux

2: triethylamine; thionyl chloride / dichloromethane / 4 h / Inert atmosphere; Reflux

With thionyl chloride; sulfuric acid; triethylamine; In dichloromethane;

DOI:10.1007/s00044-015-1363-3

Reference yield:

methyl benzo-2,1,3-thiadiazole-5-carboxylate (175204-21-4) → C17H16N2O3S + C17H16N2O3S

Guidance literature:

Multi-step reaction with 3 steps

1.1: lithium iodide / pyridine / Inert atmosphere; Reflux

1.2: 1.5 h / 0 °C / Inert atmosphere

1.3: 2 h / 20 °C / Inert atmosphere

2.1: manganese(IV) oxide / chloroform / 20 °C / Inert atmosphere

3.1: potassium hexamethylsilazane / tetrahydrofuran; toluene / 1 h / 0 - 20 °C / Inert atmosphere

3.2: 0.5 h / 20 °C / Inert atmosphere

3.3: -78 - 20 °C / Inert atmosphere

With manganese(IV) oxide; potassium hexamethylsilazane; lithium iodide; In tetrahydrofuran; pyridine; chloroform; toluene; 3.1: |Wittig Olefination / 3.2: |Wittig Olefination / 3.3: |Wittig Olefination;

DOI:10.1007/s00044-015-1363-3

upstream raw materials:

3,4-diaminobenzoic acid

Methyl 3,4-diaminobenzoate

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