Benzo[1,3]dithiole 1,1,3,3-tetraoxide

Base Information

• Chemical Name: Benzo[1,3]dithiole 1,1,3,3-tetraoxide
• CAS No.: 112520-09-9
• Molecular Formula: C7H6O4S2
• Molecular Weight: 218.254
• DSSTox Substance ID: DTXSID20549128
• Nikkaji Number: J2.789.971D
• Wikidata: Q82428050
• Mol file: 112520-09-9.mol

Synonyms:112520-09-9;Benzo[1,3]dithiole 1,1,3,3-tetraoxide;1,3-Benzodithiole, 1,1,3,3-tetraoxide;1lambda6,3lambda6-benzodithiole 1,1,3,3-tetraoxide;Benzo[1,3]dithiole1,1,3,3-tetraoxide;SCHEMBL255966;DTXSID20549128;AKOS000277759;CS-15454;CS-0032545;1H-1lambda~6~,3lambda~6~-Benzodithiole-1,1,3,3(2H)-tetrone

Chemical Property of Benzo[1,3]dithiole 1,1,3,3-tetraoxide

Chemical Property:

• PSA: 85.04000
• LogP: 2.36670
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 217.97075102
• Heavy Atom Count: 13
• Complexity: 355

Purity/Quality:

97% ^*data from raw suppliers

1,3-Benzodithiole,1,1,3,3-tetraoxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1S(=O)(=O)C2=CC=CC=C2S1(=O)=O

Technology Process of Benzo[1,3]dithiole 1,1,3,3-tetraoxide

There total 6 articles about Benzo[1,3]dithiole 1,1,3,3-tetraoxide 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: 100.0%

2-diphenylmethylene-1,3-benzodithiole 1,1,3,3-tetraoxide (112520-04-4) → benzophenone (119-61-9) + 2H-benzo[d][1,3]dithiole 1,1,3,3-tetraoxide (112520-09-9)

Guidance literature:

With potassium hydroxide; In 1,4-dioxane; for 0.5h; Product distribution; Heating; further educt: 2-diphenylmethylene-1,3-benzodithiole 1,1-dioxide;

Reference yield: 87.0%

1,3-benzodithiol (274-30-6) → 2H-benzo[d][1,3]dithiole 1,1,3,3-tetraoxide (112520-09-9)

Guidance literature:

With dihydrogen peroxide; In water; acetic acid; 1.) 20 deg C, 2h; 2.) 50 deg C, 15 h;

DOI:10.1016/S0040-4020(01)86213-X

Reference yield:

Benzene-1,2-dithiol (17534-15-5) → 2H-benzo[d][1,3]dithiole 1,1,3,3-tetraoxide (112520-09-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 65 percent / EtONa / ethanol

2: peracetic acid

With peracetic acid; sodium ethanolate; In ethanol;

DOI:10.1016/0957-4166(96)00113-9

upstream raw materials:

1,3-benzodithiol

2-diphenylmethylene-1,3-benzodithiole 1,1,3,3-tetraoxide

Benzene-1,2-dithiol

2-diphenylmethylene-1,3-benzodithiole

Downstream raw materials:

(S)-3-(4-nitro-phenyl)-3-(1,1,3,3-tetraoxo-2,3-dihydro-1H-1λ(6),3λ(6)-benzo[1,3]dithiol-2-yl)-propionaldehyde

(S)-3-(4-chloro-phenyl)-3-(1,1,3,3-tetraoxo-2,3-dihydro-1H-1λ(6),3λ(6)-benzo[1,3]dithiol-2-yl)-propionaldehyde

(S)-3-phenyl-3-(1,1,3,3-tetraoxo-2,3-dihydro-1H-1λ(6),3λ(6)-benzo[1,3]dithiol-2-yl)-propionaldehyde

C₁₉H₂₁NO₆S₂

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