4-Bromobenzothiazole

Base Information

• Chemical Name: 4-Bromobenzothiazole
• CAS No.: 767-68-0
• Molecular Formula: C7H4BrNS
• Molecular Weight: 214.085
• Hs Code.: 29342000
• European Community (EC) Number: 840-311-6
• DSSTox Substance ID: DTXSID80396579
• Wikidata: Q82197360
• Mol file: 767-68-0.mol

Synonyms:4-Bromobenzothiazole;767-68-0;4-bromo-1,3-benzothiazole;4-BROMOBENZO[D]THIAZOLE;4-BROMO-BENZOTHIAZOLE;Benzothiazole, 4-bromo- (7CI,8CI);MFCD11858590;p-bromo-benzothiazole;Benzothiazole, 4-bromo-;SCHEMBL197613;4-bromanyl-1,3-benzothiazole;DTXSID80396579;Benzothiazole,4-bromo-(7ci,8ci);AKOS015919982;CS-W005649;FS-2699;SB38656;SY019447;AM20041140;FT-0647885;EN300-197656;A838821;J-514809;Z1269177018

Chemical Property of 4-Bromobenzothiazole

Chemical Property:

• Melting Point: 90 °C
• Boiling Point: 291.5 °C at 760 mmHg
• PKA: -0.95±0.10(Predicted)
• Flash Point: 130.1 °C
• PSA: 41.13000
• Density: 1.748 g/cm³
• LogP: 3.05880
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• 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:

98%min ^*data from raw suppliers

4-Bromo-1,3-benzothiazole 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)Br)N=CS2

Technology Process of 4-Bromobenzothiazole

There total 1 articles about 4-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:

4-aminobenzothiazol (1123-51-9) → 4-bromo-1,3-benzothiazole (767-68-0)

Guidance literature:

Multistep reaction; (i) NaNO₂, aq. HBr, (ii) CuBr;

DOI:10.1039/jr9650002248

Reference yield: 98.0%

4-bromo-1,3-benzothiazole (767-68-0) + (3S,4R,5R)-3,4,5-tris(benzyloxy)-1-((R)-pyrrolidin-3-ylmethyl)piperidine → 4-((S)-3-(((3S,4S,5R)-3,4,5-tris(benzyloxy)piperidin-1-yl)methyl)pyrrolidin-1-yl)benzo[d]thiazole

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; ruphos; In toluene; at 100 ℃; for 16h; Inert atmosphere; Sealed tube;

Reference yield: 91.5%

4-bromo-1,3-benzothiazole (767-68-0) + 7-(4-(piperazin-1-yl)butoxy)quinolin-2(1H)-one dihydrochloride → Brexpiprazole (913611-97-9)

Guidance literature:

4-bromo-1,3-benzothiazole; With isopropylmagnesium chloride; In tetrahydrofuran; at -5 ℃; for 2h;

7-(4-(piperazin-1-yl)butoxy)quinolin-2(1H)-one dihydrochloride; In tetrahydrofuran; for 3h;

upstream raw materials:

4-aminobenzothiazol

Downstream raw materials:

Brexpiprazole

4-bromo-1,3-benzothiazol-2-amine