1,2-Benzisothiazole

Base Information

• Chemical Name: 1,2-Benzisothiazole
• CAS No.: 272-16-2
• Molecular Formula: C7H5 N S
• Molecular Weight: 135.189
• DSSTox Substance ID: DTXSID7074290
• Nikkaji Number: J133.635E
• Wikidata: Q56373659
• Mol file: 272-16-2.mol

Synonyms:benzisothiazole

Chemical Property of 1,2-Benzisothiazole

Chemical Property:

• Vapor Pressure: 5.87mmHg at 25°C
• Melting Point: 38°C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 146.4°Cat760mmHg
• PKA: 4.37±0.30(Predicted)
• Flash Point: 41.6°C
• PSA: 41.13000
• Density: 1.272g/cm³
• LogP: 2.29630
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.01427034
• Heavy Atom Count: 9
• Complexity: 105

Purity/Quality:

98% ^*data from raw suppliers

Benzo[d]isothiazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Thiazoles
• Canonical SMILES: C1=CC=C2C(=C1)C=NS2

Technology Process of 1,2-Benzisothiazole

There total 3 articles about 1,2-Benzisothiazole 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: 48.0%

2-(Phenylthio)benzaldehyde O-methyloxime → benzoisothiazole (272-16-2) + dibenzothiophene (132-65-0) + phenyl 2-hydroxymethylphenyl sulfide (1527-14-6)

Guidance literature:

at 650 ℃; for 0.5h; under 0.01 Torr;

DOI:10.1039/b009844m

Reference yield: 34.0%

N-[(2-Benzylthio)benzylidene]aniline → 2,2 dithiobis(benzonitrile) (33174-74-2) + benzoisothiazole (272-16-2) + 1,1'-(1,2-ethanediyl)bisbenzene (103-29-7) + dibenzo[b,f]-1,4-thiazepine (257-15-8)

Guidance literature:

at 650 ℃; for 0.25h; under 0.005 Torr; Further byproducts.;

DOI:10.1039/b009844m

Reference yield: 3.0%

(E)-O-benzoyl-2-(t-butylthio)benzaldoxime → benzoisothiazole (272-16-2) + tert-butyl methyl ether (1634-04-4) + N-benzoyl-N-<2-(t-butylthio)benzoyl>amine + isobutene (115-11-7,15220-85-6)

Guidance literature:

In methanol; for 1.08333h; Heating;

Downstream raw materials:

2-methyl-1,2-benzisothiazole-3(2H)-one

Refernces

• 1、 Lawson, Alexander J.. "THERMAL FISSION OF HYDROXYLAMINE DERIVATIVES WITH NEIGHBOURING-GROUP-PARTICIPATION BY THIOETHER FUNCTIONS: PREPARATION OF 1,2-BENZISOTHIAZOLES". . p. 357 - 368. Retrieved 2007/10/02.