anti-Benzene trioxide

Base Information

• Chemical Name: anti-Benzene trioxide
• CAS No.: 39078-13-2
• Molecular Formula: C6H6O3
• Molecular Weight: 126.11
• NSC Number: 169786
• DSSTox Substance ID: DTXSID90192322
• Nikkaji Number: J121.147A
• Wikidata: Q83064979
• Mol file: 39078-13-2.mol

Synonyms:39078-13-2;3,6,9-Trioxatetracyclo(6.1.0.0(sup 2,4).0(sup 5,7))nonane, anti-;anti-Benzene trioxide;NSC 169786;BRN 1280892;cis-Benzene trioxide;syn-Benzene trioxide;NSC169786;5-19-09-00156 (Beilstein Handbook Reference);SCHEMBL9803216;DTXSID90192322;UDUYERSGOVZJPD-UHFFFAOYSA-N;cis-Trioxatris-.sigma.-homobenzene;NSC-169786;cis-Inositol, 1,2:3,4:5,6-trianhydro-;3,6,9-trioxatetracyclo[6.1.0.0~2,4~.0~5,7~]nonane;InChI=1/C6H6O3/c7-1-2(7)4-6(9-4)5-3(1)8-5/h1-6;3,6,9-Trioxatetracyclo[6.1.0.0(2,4).0(5,7)]nonane, cis-inositol deriv.;3,6,9-Trioxatetracyclo[6.1.0.0(2,4).0(5,7)]nonane, (1.alpha.,2.alpha.,4.alpha.,5.alpha.,7.alpha.,8.alpha.)-

Chemical Property of anti-Benzene trioxide

Chemical Property:

• Vapor Pressure: 0.091mmHg at 25°C
• Boiling Point: 232.2°Cat760mmHg
• Flash Point: 75.5°C
• Density: 1.662g/cm³
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 126.031694049
• Heavy Atom Count: 9
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C12C(O1)C3C(O3)C4C2O4

Technology Process of anti-Benzene trioxide

There total 2 articles about anti-Benzene trioxide 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:

→ trans-Benzol-trioxid (39078-11-0,39078-13-2,39862-57-2)

Guidance literature:

Trioxabicyclononen 2, Δ (kochen);

DOI:10.1021/jo00913a027

Reference yield:

→ trans-trioxa-tris-?-homobenzene (39078-13-2)

Guidance literature:

5,6-Dibrom-2-cyclohexen-1,4-diol (2), Aether, m-Chlorperbenzoesaeure, KOH / MgSO4;

DOI:10.1016/S0040-4039(01)85632-X

Reference yield: 95.0%

trans-trioxa-tris-?-homobenzene (39078-13-2) + thiourea (17356-08-0) → C9H21N6O3S3(3+)*3HO4S(1-) (112424-02-9) + DL-(1α,2β,3α,4α,5β,6β)-3,5,6-Trihydroxy-1,2,4-cyclohexantriyl-tris-(S-thiouroniumhydrogensulfat) (112458-53-4)

Guidance literature:

With sulfuric acid; In water; at 20 ℃; for 240h;

Downstream raw materials:

C₉H₂₁N₆O₃S₃⁽³⁺⁾*3HO₄S^(1-)

DL-(1α,2β,3α,4α,5β,6β)-3,5,6-Trihydroxy-1,2,4-cyclohexantriyl-tris-(S-thiouroniumhydrogensulfat)

DL-(1α,2α,3β,4α,5β,6β)-2,4,6-Triazido-1,3,5-cyclohexantriol-tris-(4-methylbenzolsulfonat)

DL-(1α,2β,3α,4β,5α,6β)-3,5,6-Triazido-1,2,4-cyclohexantriol-tris-(4-methylbenzolsulfonat)