2,1,3-Benzothiadiazole-4-carbaldehyde

Base Information

• Chemical Name: 2,1,3-Benzothiadiazole-4-carbaldehyde
• CAS No.: 5170-68-3
• Molecular Formula: C7H4N2OS
• Molecular Weight: 164.188
• Hs Code.: 29342000
• DSSTox Substance ID: DTXSID70379952
• Wikidata: Q72445620
• Mol file: 5170-68-3.mol

Synonyms:5170-68-3;2,1,3-benzothiadiazole-4-carbaldehyde;benzo[c][1,2,5]thiadiazole-4-carbaldehyde;2,1,3-BENZOTHIADIAZOLE-4-CARBOXALDEHYDE;1,2,3-BENZOTHIADIAZOLE-4-CARBALDEHYDE;Benzo[1,2,5]thiadiazole-4-carbaldehyde;SCHEMBL1337393;DTXSID70379952;ANVJARPTPIVPRC-UHFFFAOYSA-N;2,1,3-benzothiadiazol-4-aldehyde;2,1,3-benzothiadiazole-4-aldehyde;MFCD02681902;AKOS004117758;PS-4266;2,1,3-benzothiadiazol-4-carboxaldehyde;CS-0060684;FT-0608996;EN300-373324;W17809;A851454;J-519715;Z336080234

Chemical Property of 2,1,3-Benzothiadiazole-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.0019mmHg at 25°C
• Melting Point: 99 °C
• Refractive Index: 1.752
• Boiling Point: 291.9 °C at 760 mmHg
• PKA: -0.96±0.45(Predicted)
• Flash Point: 130.3 °C
• PSA: 71.09000
• Density: 1.477 g/cm³
• LogP: 1.50380
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 164.00443393
• Heavy Atom Count: 11
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,1,3-Benzothiadiazole-4-carbaldehyde

There total 11 articles about 2,1,3-Benzothiadiazole-4-carbaldehyde 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%

4-dibromomethyl-2,1,3-benzothiadiazole (151869-78-2) → benzo[c][1,2,5]thiadiazole-4-carbaldehyde (5170-68-3)

Guidance literature:

With formic acid; for 3h; Heating;

DOI:10.1016/0223-5234(93)90006-Z

Reference yield: 91.5%

4-hydroxymethyl-2,1,3-benzothiadiazole (16406-00-1) → benzo[c][1,2,5]thiadiazole-4-carbaldehyde (5170-68-3)

Guidance literature:

With manganese(IV) oxide; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1016/0223-5234(93)90006-Z

Reference yield: 68.0%

4-(bromomethyl)benzo[c][1,2,5]thiadiazole (16405-99-5) → benzo[c][1,2,5]thiadiazole-4-carbaldehyde (5170-68-3)

Guidance literature:

With lithium 2-nitropropane; In methanol; for 24h; Ambient temperature;

DOI:10.3987/COM-97-7744

upstream raw materials:

N'-benzo[1,2,5]thiadiazol-4-ylmethylene-N,N-dimethyl-benzene-1,4-diamine N'-oxide

4-hydroxymethyl-2,1,3-benzothiadiazole

4-dibromomethyl-2,1,3-benzothiadiazole

4-(bromomethyl)benzo[c][1,2,5]thiadiazole

Downstream raw materials:

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

hydroxymethyl-para-phenylenediamine

Refernces

• 1、 -. "NEW PYRIDOPYRIMIDINES DERIVATIVES COMPOUNDS". Paragraph 0117-0120. . Retrieved 2016/04/09.
• 2、 Jonas, R,Pruecher, H,Wurziger, H. "Synthesis of a new type of "bent" heterocyclic benzimidazolo-pyridazinones". . p. 141 - 148. Retrieved 2007/10/02.