21083-36-3

Basic information

• Product Name: 8-thiabicyclo[4.2.0]octa-1,3,5-trien-7-one
• Synonyms: 8-thiabicyclo[4.2.0]octa-1,3,5-trien-7-one
• CAS NO: 21083-36-3
• Molecular Formula: C₇H₄OS
• Molecular Weight: 136.1711
• Mol File: 21083-36-3.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 290.1°Cat760mmHg
• Flash Point: 137.8°C
• Appearance: /
• Density: 1.407g/cm³
• Vapor Pressure: 0.00211mmHg at 25°C
• Refractive Index: 1.702
• CAS DataBase Reference: 8-thiabicyclo[4.2.0]octa-1,3,5-trien-7-one(CAS DataBase Reference)
• NIST Chemistry Reference: 8-thiabicyclo[4.2.0]octa-1,3,5-trien-7-one(21083-36-3)
• EPA Substance Registry System: 8-thiabicyclo[4.2.0]octa-1,3,5-trien-7-one(21083-36-3)

Safety Data

• Hazardous Substances Data: 21083-36-3(Hazardous Substances Data)

Usage

InChI:InChI=1/C7H4OS/c8-7-5-3-1-2-4-6(5)9-7/h1-4H

Upstream product

• 1034249-74-5 4H-1,3-benzodithiin-4-one 
• 493-57-2 benzo-[b]thiophene-2,3-dione 

Downstream Products

• 75126-75-9 (6-thioxo-2,4-cyclohexadien-1-ylidene)methanone 
• 21083-38-5 dibenzo[b,f][1,5]dithiocin-6,12-dione 
• 5459-63-2 bis[2-(methoxycarbonyl)phenyl]disulfide 
• 39264-06-7 1,9,17-trithia-[2.2.2]orthocyclophane-2,10,18-trione 
• 4892-02-8 Methyl thiosalicylate 

Relevant articles and documents

Flash vacuum thermolysis of 4H-3,1-benzoxathiin-4-thione: UV-photoelectron spectroscopy characterization and quantum chemistry studies

The mechanism of the reaction of 4H-3,1-benzoxathiin-4-thione (3) under flash vacuum thermolysis conditions has been studied by UV-photoelectron spectra. It was shown that in the first step of the reaction at 400° 3 underwent the Schoenberg - Newman - Kwart rearrangement to give 4H-1,3-benzodithiin-4-one (6). Increasing of the temperature to 650° resulted in the elimination of thioformaldehyde and the formation of benzothiet-2-one (1). Subsequent elevation of the temperature prompted presumably the ring opening of 1 to (6-thioxocyclohexa-2,4-dien-1-ylidene) methanone (7) (at 680°), which at 700° eliminated CO and underwent a Wolff-type ring contraction to give (cyclopenta-2,4-dien-1-ylidene)methanethione (2). UV-Photoelectron spectra were recorded at different steps of the reaction and analyzed considering the theoretical evaluation of ionization potentials.