2-Bromobenzothiazole

Base Information

• Chemical Name: 2-Bromobenzothiazole
• CAS No.: 2516-40-7
• Molecular Formula: C7H4BrNS
• Molecular Weight: 214.085
• Hs Code.: 29342000
• European Community (EC) Number: 626-296-7
• DSSTox Substance ID: DTXSID2021498
• Nikkaji Number: J1.324.786B
• Wikidata: Q72451724
• ChEMBL ID: CHEMBL3181987
• Mol file: 2516-40-7.mol

Synonyms:2-Bromobenzothiazole;2516-40-7;2-Bromo-1,3-benzothiazole;2-bromobenzo[d]thiazole;benzothiazole, 2-bromo-;2-bromo-benzothiazole;DTXSID2021498;DTXCID801498;CAS-2516-40-7;2-bromobenzthiazole;2-bromo benzothiazole;2-Benzothiazolyl Bromide;2-bromo benzo[d]thiazole;2-Bromobenzothiazole, 95%;SCHEMBL289502;2-Bromo-1,3-benzothiazole #;CHEMBL3181987;BCP27548;Tox21_202134;Tox21_302813;GEO-00390;MFCD02681887;AKOS005254384;CS-W004686;FS-1778;NCGC00249175-01;NCGC00256377-01;NCGC00259683-01;AM20040020;B3740;FT-0611363;EN300-68964;2-BROMOBENZOTHIAZOLE;W-200257;Z415645026

Chemical Property of 2-Bromobenzothiazole

Chemical Property:

• Appearance/Colour: white or red solid powder
• Vapor Pressure: 0.00339mmHg at 25°C
• Melting Point: 40-42 ºC
• Refractive Index: 1.718
• Boiling Point: 293.7 ºC at 760 mmHg
• PKA: -0.23±0.10(Predicted)
• Flash Point: 131.4 ºC
• PSA: 41.13000
• Density: 1.748 g/cm³
• LogP: 3.05880
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 212.92478
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

≥99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38-36-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)Br
• Uses: 2-Bromobenzothiazole, is used as a pharmaceutical intermediate.

Technology Process of 2-Bromobenzothiazole

There total 1 articles about 2-Bromobenzothiazole 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: 70.0%

5-chloro-2-pyridylamine (1072-98-6) → 2-Bromo-5-chloro-pyridine (40473-01-6) + 2-bromo-1,3-benzothiazole (2516-40-7)

Guidance literature:

Reference yield: 95.0%

2-bromo-1,3-benzothiazole (2516-40-7) + S-Methylisothiourea sulfate (867-44-7,147895-43-0) → 2-methylmercaptobenzothiazole (615-22-5)

Guidance literature:

With caesium carbonate; In dimethyl sulfoxide; at 80 ℃; for 1h;

DOI:10.1039/c8ob01758a

Reference yield: 94.6%

2-bromo-1,3-benzothiazole (2516-40-7) + C12H15BClO2(1-)*K(1+) → 2-(4-chlorophenyl)benzothiazole (6265-91-4)

Guidance literature:

With 2-(N,N-dimethylamino)ethanol; (1,2-bis(diphenylphosphino)ethane)palladium(II) chloride; 1,3-diphenylpropanedione; copper(II) methanesulfonate; In 1,4-dioxane; N,N-dimethyl-formamide; at 85 ℃; for 7h; Concentration; Temperature; Reagent/catalyst;

upstream raw materials:

5-chloro-2-pyridylamine

Downstream raw materials:

N-acetyl-sulfanilic acid benzothiazol-2-ylamide

2-(4-Phenyl-buta-1,3-diynyl)-benzothiazole

2-(thiophen-3-yl)benzo[d]thiazole

2-(4-fluorophenyl)-benzothiazole