6-Bromobenzo[d]isothiazole

Base Information

• Chemical Name: 6-Bromobenzo[d]isothiazole
• CAS No.: 877265-23-1
• Molecular Formula: C7H4BrNS
• Molecular Weight: 214.08
• European Community (EC) Number: 839-807-5
• DSSTox Substance ID: DTXSID90591230
• Wikidata: Q82484957
• Mol file: 877265-23-1.mol

Synonyms:6-Bromobenzo[d]isothiazole;877265-23-1;6-BROMO-1,2-BENZOTHIAZOLE;6-bromo-1,2-Benzisothiazole;SCHEMBL1594696;DTXSID90591230;XNAPGSLISHQGIJ-UHFFFAOYSA-N;CKB26523;MFCD16995924;MB19419;DB-341676;CS-0199252;EN300-104005;O11556;Z1269192731

Chemical Property of 6-Bromobenzo[d]isothiazole

Chemical Property:

• PSA: 41.13000
• LogP: 3.05880
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 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:

97% ^*data from raw suppliers

6-Bromobenzo[D]isothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)SN=C2
• Uses: 6-Bromobenzo[D]isothiazole is a useful reagent in the preparation of 4-?heteroaryl 1,?2,?3,?4-?tetrahydroisoquinolines which functions as triple re-uptake inhibitors.

Technology Process of 6-Bromobenzo[d]isothiazole

There total 1 articles about 6-Bromobenzo[d]isothiazole 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: 55.0%

4-bromo-2-fluorobenzaldehyde (57848-46-1) → 6-bromobenzo[d]isothiazole (877265-23-1)

Guidance literature:

With ammonia; sulfur; In water; N,N-dimethyl-formamide; at 90 ℃; for 16h;

DOI:10.1021/acs.jmedchem.1c00065

Reference yield: 80.0%

6-bromobenzo[d]isothiazole (877265-23-1) → benzo[d]isothiazol-6-amine (97050-36-7)

Guidance literature:

With copper(I) oxide; sodium azide; L-proline; In dimethyl sulfoxide; at 100 ℃;

DOI:10.1021/acs.jmedchem.1c00065

Reference yield: 56.0%

6-bromobenzo[d]isothiazole (877265-23-1) + bis(pinacol)diborane (73183-34-3) → 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]isothiazole (1104071-55-7)

Guidance literature:

With potassium acetate; tricyclohexylphosphine; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; In 1,4-dioxane; at 110 ℃; for 0.5h; Sealed tube; Microwave irradiation;

upstream raw materials:

4-bromo-2-fluorobenzaldehyde

Downstream raw materials:

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]isothiazole

benzo[d]isothiazol-6-amine

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