Benzo[c][2,1]benzoxathiine 6-oxide

Base Information

• Chemical Name: Benzo[c][2,1]benzoxathiine 6-oxide
• CAS No.: 77123-91-2
• Molecular Formula: C12H8O2S
• Molecular Weight: 216.26
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50356064
• Nikkaji Number: J1.064.008C,J86.468D
• ChEMBL ID: CHEMBL1889980
• Mol file: 77123-91-2.mol

Synonyms:77123-91-2;DIBENZO[1,2]OXATHIIN 6-OXIDE;benzo[c][2,1]benzoxathiine 6-oxide;(6S)-benzo[c][2,1]benzoxathiine 6-oxide;dibenzo[c,e][1,2]oxathiine 6-oxide;MLS001178421;SCHEMBL9016907;CHEMBL1889980;DTXSID50356064;HMS2799P15;dibenz[c,e][1,2]oxathiin 6-oxide;SMR000476465;FT-0624627;6H-6lambda~4~-Dibenzo[c,e][1,2]oxathiin-6-one;AJ-190/25036002

Chemical Property of Benzo[c][2,1]benzoxathiine 6-oxide

Chemical Property:

• Vapor Pressure: 1.33E-07mmHg at 25°C
• Melting Point: 89-90 °C
• Refractive Index: 1.748
• Boiling Point: 442.2 °C at 760 mmHg
• Flash Point: 221.2 °C
• PSA: 45.51000
• Density: 1.46 g/cm³
• LogP: 3.63430
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 216.02450067
• Heavy Atom Count: 15
• Complexity: 266

Purity/Quality:

98%Min ^*data from raw suppliers

DIBENZO[1,2]OXATHIIN 6-OXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3S(=O)O2

Technology Process of Benzo[c][2,1]benzoxathiine 6-oxide

There total 2 articles about Benzo[c][2,1]benzoxathiine 6-oxide 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: 30.5%

dibenzothiophene sulfone (1016-05-3) → dibenz<1,2>oxathiin 6-oxide (77123-91-2) + potassium 2-phenylbenzenesulfonate (65426-43-9) + 2-Phenylphenol (90-43-7,287950-96-3)

Guidance literature:

With potassium hydroxide; 18-crown-6 ether; In xylene; 1,3,5-trimethyl-benzene; for 20h; Heating;

DOI:10.1021/jo00324a031

Reference yield:

Dibenzothiophene sulfoxide (1013-23-6) → dibenzothiophene sulfone (1016-05-3) + dibenz<1,2>oxathiin 6-oxide (77123-91-2)

Guidance literature:

With tert.-butylhydroperoxide; meso-tetrakis(o-chlorophenyl)porphineiron(III) chloride; In methanol; water; at 30 ℃; for 14h; Reagent/catalyst; Wavelength; Irradiation;

DOI:10.1002/asia.201901671

Reference yield: 98.0%

dibenz<1,2>oxathiin 6-oxide (77123-91-2) → 2-Phenylphenol (90-43-7,287950-96-3)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; at 110 ℃; for 24h; Reagent/catalyst; Solvent;

upstream raw materials:

dibenzothiophene sulfone

Dibenzothiophene sulfoxide

Downstream raw materials:

dibenzofuran

dibenzothiophene

dibenzothiophene sulfone

2-Phenylphenol

Refernces

• 1、 Squires, Thomas G.,Venier, Clifford G.,Hodgson, Brian A.,Chang, Laurence W.,Davis, Franklin A.,Panunto, Thomas W.. "Preparation, Characterization, and Flash Vacuum Pyrolysis of Dibenzoxathiin 6-Oxide (Biphenylene Sultine)". . p. 2373 - 2376. Retrieved 2007/10/02.