1,2,3-Benzothiadiazole-5-carboxylic acid

Base Information

• Chemical Name: 1,2,3-Benzothiadiazole-5-carboxylic acid
• CAS No.: 192948-09-7
• Molecular Formula: C₇H₄N₂O₂S
• Molecular Weight: 180.187
• Hs Code.: 2934999090
• European Community (EC) Number: 811-176-0
• DSSTox Substance ID: DTXSID60370736
• Wikidata: Q82157884
• Mol file: 192948-09-7.mol

Synonyms:1,2,3-benzothiadiazole-5-carboxylic acid;192948-09-7;Benzo-1,2,3-thiadiazole-5-carboxylic acid;Benzo[d][1,2,3]thiadiazole-5-carboxylic acid;1,2,3-Benzothiadiazole-5-carboxylicacid;CDS1_000255;Maybridge1_002543;DivK1c_001295;SCHEMBL593649;HMS548L13;DTXSID60370736;OUIALVLMUYKKKS-UHFFFAOYSA-N;MFCD01570552;AKOS022178918;PS-5910;SDCCGMLS-0065948.P001;benzo[1,2,3]thiadiazole-5-carboxylic acid;CS-0211794;FT-0606215;Benzo[d][1,2,3]thiadiazole-5-carboxylicacid;EN300-1723285;1,2,3-benzothiadiazole-5-carboxylic acid, AldrichCPR

Chemical Property of 1,2,3-Benzothiadiazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.27E-06mmHg at 25°C
• Melting Point: 221-225°C
• Refractive Index: 1.749
• Boiling Point: 385.2°Cat760mmHg
• PKA: 3.21±0.30(Predicted)
• Flash Point: 186.8°C
• PSA: 91.32000
• Density: 1.608g/cm³
• LogP: 1.38950
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 179.99934855
• Heavy Atom Count: 12
• Complexity: 200

Purity/Quality:

99%, ^*data from raw suppliers

1,2,3-Benzothiadiazole-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(=O)O)N=NS2

Technology Process of 1,2,3-Benzothiadiazole-5-carboxylic acid

There total 1 articles about 1,2,3-Benzothiadiazole-5-carboxylic acid 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:

methyl benzo[d][1,2,3]thiadiazole-5-carboxylate (23616-15-1) → benzo-1,2,3-thiadiazole-5-carboxylic acid (192948-09-7)

Guidance literature:

With lithium hydroxide monohydrate; water; In tetrahydrofuran; methanol; at 20 ℃;

Reference yield: 56.0%

benzo-1,2,3-thiadiazole-5-carboxylic acid (192948-09-7) → benzo[1,2,3]thiadiazol-5-yl-methanol (615568-10-0)

Guidance literature:

benzo-1,2,3-thiadiazole-5-carboxylic acid; With triethylamine; isobutyl chloroformate; In tetrahydrofuran; at 0 ℃; for 0.5h;

With sodium tetrahydroborate; water; In tetrahydrofuran; at 0 ℃; for 0.25h;

Reference yield:

benzo-1,2,3-thiadiazole-5-carboxylic acid (192948-09-7) → benzo[d][1,2,3]thiadiazole-5-carbonyl chloride (321309-32-4)

Guidance literature:

With thionyl chloride; at 60 ℃; for 3h;

upstream raw materials:

methyl benzo[d][1,2,3]thiadiazole-5-carboxylate

Downstream raw materials:

benzo[1,2,3]thiadiazol-5-yl-methanol

benzo[d][1,2,3]thiadiazole-5-carbonyl chloride

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