6-Bromo-2-(4-nitrophenyl)benzothiazole

Base Information

• Chemical Name: 6-Bromo-2-(4-nitrophenyl)benzothiazole
• CAS No.: 566169-96-8
• Molecular Formula: C13H7BrN2O2S
• Molecular Weight: 335.181
• DSSTox Substance ID: DTXSID10448590
• Wikidata: Q82267653
• Mol file: 566169-96-8.mol

Synonyms:6-bromo-2-(4-nitrophenyl)benzothiazole;566169-96-8;6-BROMO-2-(4-NITROPHENYL)BENZO[D]THIAZOLE;6-Bromo-2-(4-nitrophenyl)-1,3-benzothiazole;SCHEMBL2464396;DTXSID10448590;VJHCYOOFTRYFTD-UHFFFAOYSA-N;6-bromo-2-(4'-nitrophenyl)benzothiazole

Chemical Property of 6-Bromo-2-(4-nitrophenyl)benzothiazole

Chemical Property:

• PSA: 86.95000
• LogP: 5.15720
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 333.94116
• Heavy Atom Count: 19
• Complexity: 344

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

6-BROMO-2-(4-NITROPHENYL)BENZOTHIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC3=C(S2)C=C(C=C3)Br)[N+](=O)[O-]

Technology Process of 6-Bromo-2-(4-nitrophenyl)benzothiazole

There total 10 articles about 6-Bromo-2-(4-nitrophenyl)benzothiazole 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: 95.0%

4-nitrobenzaldehdye (555-16-8) + 2-amino-5-bromobenzenethiol (23451-95-8) → 6-bromo-2-(4-nitrophenyl)benzo[d]thiazole (566169-96-8)

Guidance literature:

In dimethyl sulfoxide; at 180 ℃; for 0.5h;

DOI:10.1016/j.bmc.2011.03.029

Reference yield: 77.84%

N-(4'-bromophenyl)-4-nitrothiobenzamide (566169-95-7) → 6-bromo-2-(4-nitrophenyl)benzo[d]thiazole (566169-96-8)

Guidance literature:

With sodium hydroxide; potassium hexacyanoferrate(III); In ethanol; water; at 90 ℃;

DOI:10.1016/j.molstruc.2020.129413

Reference yield: 68.0%

2,2′-disulfanediylbis(4-bromoaniline) (182499-80-5) + 4-nitrobenzaldehdye (555-16-8) → 6-bromo-2-(4-nitrophenyl)benzo[d]thiazole (566169-96-8)

Guidance literature:

In tetrahydrofuran; at 180 ℃; for 2h;

DOI:10.1016/j.bmc.2021.116591

upstream raw materials:

N-(4'-bromophenyl)-4-nitrothiobenzamide

N-(4'-bromophenyl)-4-nitrobenzamide

4-nitro-benzoyl chloride

4-bromo-aniline

Downstream raw materials:

2-(4’-aminophenyl)-6-bromobenzothiazole

2-(4'-nitrophenyl)-6-tributylstannylbenzothiazole

(2-(4-nitrophenyl)benzothiazol-6-yl)(phenyl)iodonium tosylate

2-(4'-aminophenyl)-6-⁽¹⁸⁾F-fluorobenzothiazole