4-Bromo-2,1,3-benzothiadiazole

Base Information

• Chemical Name: 4-Bromo-2,1,3-benzothiadiazole
• CAS No.: 22034-13-5
• Molecular Formula: C6H3 Br N2 S
• Molecular Weight: 215.073
• Hs Code.: 2934999090
• European Community (EC) Number: 841-982-8,947-461-2
• DSSTox Substance ID: DTXSID10353039
• Nikkaji Number: J983.754J
• Wikidata: Q72451713
• ChEMBL ID: CHEMBL2409294
• Mol file: 22034-13-5.mol

Synonyms:4-Bromo-2,1,3-benzothiadiazole;22034-13-5;4-Bromobenzo[c][1,2,5]thiadiazole;4-Bromo-benzo[1,2,5]thiadiazole;MFCD00614355;EC-000.1629;YSZC564;SCHEMBL432155;CHEMBL2409294;DTXSID10353039;KYKBVPGDKGABHY-UHFFFAOYSA-N;4-bromo-benz-2,1,3-thiadiazole;BCP31286;STK015051;AKOS000271198;CS-W018450;PD148329;SY037893;TS-03068;FT-0617726;4-bromo-2,1,3-benzothiadiazole, AldrichCPR;EN300-49445;I11156;A815854;W-206716;F1918-0061;Z367452128;3-(4-bromophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one

Chemical Property of 4-Bromo-2,1,3-benzothiadiazole

Chemical Property:

• Vapor Pressure: 0.0103mmHg at 25°C
• Melting Point: 80 °C
• Boiling Point: 272.2°Cat760mmHg
• PKA: -1.02±0.45(Predicted)
• Flash Point: 118.4°C
• PSA: 54.02000
• Density: 1.859g/cm³
• LogP: 2.45380
• Storage Temp.: 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 213.92003
• Heavy Atom Count: 10
• Complexity: 133

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-2,1,3-benzothiadiazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NSN=C2C(=C1)Br

Technology Process of 4-Bromo-2,1,3-benzothiadiazole

There total 1 articles about 4-Bromo-2,1,3-benzothiadiazole 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: 54.0%

benzo[1,2,5]thiadiazole (273-13-2,22706-22-5) → 4,7-dibromobenzo[c][1,2,5]thiadiazole (15155-41-6) + 4-Bromo-benzo[1,2,5]thiadiazole (22034-13-5)

Guidance literature:

With hydrogen bromide; bromine; In water; at 100 ℃; for 9h;

Reference yield: 99.1%

diphenylamine (122-39-4) + 4-Bromo-benzo[1,2,5]thiadiazole (22034-13-5) → C18H13N3S

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 100 ℃; for 2.5h; Inert atmosphere; Reflux;

Reference yield: 96.0%

4-(dimethylamino)benzene-boronic acid (28611-39-4) + 4-Bromo-benzo[1,2,5]thiadiazole (22034-13-5) → 4-(benzo[c][1,2,5]thiadiazol-4-yl)-N,N-dimethylaniline

Guidance literature:

With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate; In methanol; toluene; at 80 ℃; for 2h;

DOI:10.1021/acs.bioconjchem.7b00048

upstream raw materials:

benzo[1,2,5]thiadiazole

Downstream raw materials:

7-bromobenzo[2,1,3]thiadiazole-4-sulfonyl chloride

4,7-dibromobenzo[c][1,2,5]thiadiazole

7-bromo-benzo[1,2,5]thiadiazole-4-sulfinic acid

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c][1,2,5]thiadiazole