3-(Bromomethyl)benzo[d]isothiazole

Base Information

• Chemical Name: 3-(Bromomethyl)benzo[d]isothiazole
• CAS No.: 59057-83-9
• Molecular Formula: C₈H₆BrNS
• Molecular Weight: 228.112
• European Community (EC) Number: 872-565-9
• DSSTox Substance ID: DTXSID80442469
• Wikidata: Q82259761

Synonyms:59057-83-9;3-(bromomethyl)-1,2-benzothiazole;3-(Bromomethyl)benzo[d]isothiazole;1,2-Benzisothiazole, 3-(bromomethyl)-;SCHEMBL9670628;DTXSID80442469;EN300-257271

Chemical Property of 3-(Bromomethyl)benzo[d]isothiazole

Chemical Property:

• PSA: 41.13000
• LogP: 3.19120
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 226.94043
• Heavy Atom Count: 11
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

3-(Bromomethyl)-1,2-benzothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NS2)CBr

Technology Process of 3-(Bromomethyl)benzo[d]isothiazole

There total 4 articles about 3-(Bromomethyl)benzo[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: 51.0%

Benzo[d]isothiazol-3-yl-methanol → 3-(bromomethyl)benzoisothiazole (59057-83-9)

Guidance literature:

With bromine; triphenylphosphine; In tetrachloromethane; for 1.5h; Ambient temperature;

DOI:10.1021/jm970265x

Reference yield:

3-methyl-1,2-benzisothiazole (6187-89-9) → 3-(bromomethyl)benzoisothiazole (59057-83-9)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); for 3h; Reflux;

Reference yield:

1,2-benzisothiazole-3-acetic acid (29266-68-0) → 3-(bromomethyl)benzoisothiazole (59057-83-9)

Guidance literature:

1,2-benzisothiazole-3-acetic acid; With bromine; acetic acid;

With sulfuric acid; Reflux;

DOI:10.1002/mrc.2308

upstream raw materials:

1,2-benzisothiazole-3-acetic acid

3-methyl-1,2-benzisothiazole

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