2,1,3-Benzothiadiazole-4-carboxylic acid

Base Information

• Chemical Name: 2,1,3-Benzothiadiazole-4-carboxylic acid
• CAS No.: 3529-57-5
• Molecular Formula: C₇H₄N₂O₂S
• Molecular Weight: 180.187
• Hs Code.: 29342000
• European Community (EC) Number: 851-803-5
• DSSTox Substance ID: DTXSID50383577
• Nikkaji Number: J443.254A
• Wikidata: Q82175356
• Mol file: 3529-57-5.mol

Synonyms:3529-57-5;benzo[c][1,2,5]thiadiazole-4-carboxylic acid;2,1,3-benzothiadiazole-4-carboxylic acid;118514-40-2;2,1,3-Benzothiadiazole-2-SIV-4-carboxylicacid;MFCD05664666;4-carboxybenzo-2,1,3-thiadiazole;SDCCGMLS-0065943.P001;benzo[1,2,5]thiadiazole-4-carboxylic acid;2,1,3-Benzothiadiazole-2-SIV-4-carboxylic acid;SCHEMBL1338456;DTXSID50383577;ZGDGZMOKXTUMEV-UHFFFAOYSA-N;AKOS006343719;Thiomorpholine-1.1-dioxide hydrochloride;AS-31405;SY039597;1,2,3-Benzothiadiazole-4-carboxylic acid;FT-0760081;Benzo[c][1,2,5]thiadiazole-4-carboxylicAcid;EN300-220604;A874649;J-519716;2,1,3-benzothiadiazole-4-carboxylic acid, AldrichCPR;Z1201623175

Chemical Property of 2,1,3-Benzothiadiazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 145.5°C
• Refractive Index: 1.749
• Boiling Point: 368.7°Cat760mmHg
• Flash Point: 176.8°C
• PSA: 91.32000
• Density: 1.608g/cm³
• LogP: 1.38950
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• 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

2,1,3-Benzothiadiazole-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 41-36/37/38
• Safety Statements: 26-39-37/39

MSDS Files:

Useful:

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

Technology Process of 2,1,3-Benzothiadiazole-4-carboxylic acid

There total 7 articles about 2,1,3-Benzothiadiazole-4-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:

benzo[c][1,2,5]thiadiazole-4-carbaldehyde (5170-68-3) → benzo[1,2,5]thiadiazole-4-carboxylic acid (3529-57-5,118514-40-2)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide;

DOI:10.1007/BF00474878

Reference yield:

benzo[1,2,5]thiadiazole (273-13-2,22706-22-5) → benzo[1,2,5]thiadiazole-4-carboxylic acid (3529-57-5,118514-40-2)

Guidance literature:

Multi-step reaction with 5 steps

1: AlCl₃, CH₂O / 100 °C

2: 100 °C

3: piperidine / Ambient temperature

4: aq. HCl

5: H₂O₂, aq. NaOH

With piperidine; hydrogenchloride; sodium hydroxide; formaldehyd; aluminium trichloride; dihydrogen peroxide;

DOI:10.1007/BF00474878

Reference yield:

1-benzo[1,2,5]thiadiazol-4-ylmethyl-pyridinium; chloride (19706-20-8) → benzo[1,2,5]thiadiazole-4-carboxylic acid (3529-57-5,118514-40-2)

Guidance literature:

Multi-step reaction with 3 steps

1: piperidine / Ambient temperature

2: aq. HCl

3: H₂O₂, aq. NaOH

With piperidine; hydrogenchloride; sodium hydroxide; dihydrogen peroxide;

DOI:10.1007/BF00474878

upstream raw materials:

benzo[c][1,2,5]thiadiazole-4-carbaldehyde

benzo[1,2,5]thiadiazole

1-benzo[1,2,5]thiadiazol-4-ylmethyl-pyridinium; chloride

4-hydroxymethyl-2,1,3-benzothiadiazole

Downstream raw materials:

benzo[1,2,5]thiadiazole-4-carboxylic acid chloride