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| CAS No.: | 92-85-3 |
|---|---|
| Name: | Thianthrene |
| Article Data: | 156 |
| Molecular Structure: | |
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| Formula: | C12H8S2 |
| Molecular Weight: | 216.328 |
| Synonyms: | Dibenzodithiodioxane;NSC 439;Thianthren; |
| EINECS: | 202-197-0 |
| Density: | 1.31 g/cm3 |
| Melting Point: | 151-155 °C |
| Boiling Point: | 344.9 °C at 760 mmHg |
| Flash Point: | 170.8 °C |
| Appearance: | White or slight yellow powder |
| Safety: | 24/25 |
| PSA: | 50.60000 |
| LogP: | 4.30240 |
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Specification
The IUPAC name of this chemical is thianthrene. With the CAS registry number 92-85-3, it is also named as 9,10-Dithiaanthracene. The product's categories are Xanthones; Heterocyclic Building Blocks; Others; S-Containing. It is white or slight yellow powder which a sulfur-containing heterocyclic chemical compound. Unlike dioxins, the shape of thianthrene is not planar. It is bent, with an angle of 128° between the two benzene. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.57; (4)ACD/LogD (pH 7.4): 4.57; (5)ACD/BCF (pH 5.5): 1750.65; (6)ACD/BCF (pH 7.4): 1750.65; (7)ACD/KOC (pH 5.5): 7295.92; (8)ACD/KOC (pH 7.4): 7295.92; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.724; (13)Molar Refractivity: 65.5 cm3; (14)Molar Volume: 165 cm3; (15)Polarizability: 25.96×10-24 cm3; (16)Surface Tension: 59.2 dyne/cm; (17)Enthalpy of Vaporization: 56.56 kJ/mol; (18)Vapour Pressure: 0.000128 mmHg at 25°C; (19)Exact Mass: 216.006742; (20)MonoIsotopic Mass: 216.006742; (21)Topological Polar Surface Area: 50.6; (22)Heavy Atom Count: 14; (23)Complexity: 163.
Preparation of Thianthrene: It can be obtained by benzo[1,2,3]thiadiazole. This reaction needs reagent di-tert-butyl peroxide and solvent benzene. The reaction time is 18 hours. The yield is 85%.
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Uses of Thianthrene: It is used in organic synthesis. It also can used to produce thianthrene-5-oxide. This reaction needs reagents 30 percent H2O2, [CH3(n-C8H17)3N]HSO4, C6H5PO3H2 and catalytic agent Na2WO4*2H2O.
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People can use the following data to convert to the molecule structure.
1. SMILES:S1c3c(Sc2c1cccc2)cccc3
2. InChI:InChI=1/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
3. InChIKey:GVIJJXMXTUZIOD-UHFFFAOYAT