Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-

Base Information

Chemical Name:Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-
CAS No.:88112-07-6
Molecular Formula:C14H8N2OS
Molecular Weight:252.296
Hs Code.:
DSSTox Substance ID:DTXSID40467315
Nikkaji Number:J1.569.587K
Wikidata:Q82294231

Synonyms:Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-;88112-07-6;SCHEMBL1896759;DTXSID40467315

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-

Chemical Property:

XLogP3:2.7
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:252.03573406
Heavy Atom Count:18
Complexity:381

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)C#N

Technology Process of Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-

There total 4 articles about Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)- 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: 99.0%

: 1445948-92-4
N-(4-cyanophenyl)-2-mercaptobenzamide

: 88112-07-6
4-(3-oxobenzo[d]isothiazol-2(3H)-yl)benzonitrile

Guidance literature:: With copper(l) iodide; oxygen; In N,N-dimethyl-formamide; at 70 ℃; for 5h; under 760.051 Torr;
DOI:10.1021/jo401056g

Reference yield: 60.0%

: N-(4-cyanophenyl)-2-(benzylthio)benzamide

: 88112-07-6
4-(3-oxobenzo[d]isothiazol-2(3H)-yl)benzonitrile

Guidance literature:: With trifluoroacetic acid; bis-[(trifluoroacetoxy)iodo]benzene; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; at 20 ℃; for 2h;
DOI:10.1002/jccs.200700021

Reference yield:

: 873-74-5
4-Aminobenzonitrile

: 4892-02-8
Methyl thiosalicylate

: 88112-07-6
4-(3-oxobenzo[d]isothiazol-2(3H)-yl)benzonitrile

Guidance literature:: Multi-step reaction with 2 steps

1.1: trimethylaluminum / dichloromethane; hexane / 0.5 h / 0 - 20 °C / Inert atmosphere

1.2: 12 h / Inert atmosphere; Reflux

2.1: copper(l) iodide; oxygen / N,N-dimethyl-formamide / 5 h / 70 °C / 760.05 Torr

With copper(l) iodide; trimethylaluminum; oxygen; In hexane; dichloromethane; N,N-dimethyl-formamide;
DOI:10.1021/jo401056g