5-Bromobenzo[d]isothiazole

Base Information

• Chemical Name: 5-Bromobenzo[d]isothiazole
• CAS No.: 139037-01-7
• Molecular Formula: C7H4BrNS
• Molecular Weight: 214.085
• Hs Code.: 2934999090
• European Community (EC) Number: 898-544-4
• ChEMBL ID: CHEMBL4974770
• DSSTox Substance ID: DTXSID60591227
• Wikidata: Q82484956
• Mol file: 139037-01-7.mol

Synonyms:5-bromobenzo[d]isothiazole;139037-01-7;5-BROMO-1,2-BENZOTHIAZOLE;1,2-Benzisothiazole, 5-bromo-;5-bromo-1,2-benzisothiazole;5-bromo-benzo[d]isothiazole;SCHEMBL1144862;CHEMBL4974770;DTXSID60591227;VZBLQXAYAYONED-UHFFFAOYSA-N;MFCD16658712;AKOS023367598;DB-368597;CS-0157643;E76685;EN300-206816;Z1269153896

Chemical Property of 5-Bromobenzo[d]isothiazole

Chemical Property:

• Boiling Point: 212.4±22.0 °C(Predicted)
• PKA: 3?+-.0.33(Predicted)
• PSA: 41.13000
• Density: 1.748±0.06 g/cm3(Predicted)
• LogP: 3.05880
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

98%min ^*data from raw suppliers

5-bromobenzo-[d]isothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)C=NS2

Technology Process of 5-Bromobenzo[d]isothiazole

There total 1 articles about 5-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:

5-bromo-2-t-butylthiobenzaldehyde → 5-bromobenzo-[d]isothiazole (139037-01-7)

Guidance literature:

5-bromo-2-t-butylthiobenzaldehyde; With hydroxylamine hydrochloride; In ethanol; water; at 20 ℃; for 2.25h; Heating / reflux;

With PPA; at 100 ℃; for 2h;

Reference yield:

5-bromobenzo-[d]isothiazole (139037-01-7) + 2,4-difluorophenylboronic acid (144025-03-6) → 5-(2,4-difluorophenyl)benzo[d]isothiazole

Guidance literature:

With triethylamine; bis-triphenylphosphine-palladium(II) chloride; tri tert-butylphosphoniumtetrafluoroborate; In water; acetonitrile; at 75 ℃; for 2h;

Reference yield:

5-bromobenzo-[d]isothiazole (139037-01-7) → 3-cyano-2',4'-difluorobiphenyl-4-sulfonic acid N-(2-methoxypyridin-4-ylmethyl)amide (1202040-96-7)

Guidance literature:

Multi-step reaction with 4 steps

1: triethylamine / bis-triphenylphosphine-palladium(II) chloride; tri tert-butylphosphoniumtetrafluoroborate / water; acetonitrile / 2 h / 75 °C

2: acetonitrile / 20 °C / Reflux

3: chlorine; acetic acid / water

4: pyridine / dmap / tetrahydrofuran / 48 h / 20 °C

With pyridine; chlorine; acetic acid; triethylamine; dmap; bis-triphenylphosphine-palladium(II) chloride; tri tert-butylphosphoniumtetrafluoroborate; In tetrahydrofuran; water; acetonitrile;

Downstream raw materials:

N-(5-(benzo[d]isothiazol-5-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide

3-cyano-2',4'-difluorobiphenyl-4-sulfonic acid N-(2-methoxypyridin-4-ylmethyl)amide

5-(2,4-difluorophenyl)-2-(2-methoxypyridin-4-ylmethyl)-1,1-dioxo-1,2-dihydro-benzo[d]isothiazol-3-one

5-(2,4-difluorophenyl)-2-(2-methoxypyridin-4-ylmethyl)-1,1-dioxo-1,2-dihydro-benzo[d]isothiazol-3-ylideneamine

Refernces