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| CAS No.: | 274-30-6 |
|---|---|
| Name: | 1,3-BENZODITHIOL |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C7H6S2 |
| Molecular Weight: | 154.257 |
| Synonyms: | 1,2-(Methylenedithio)benzene;Benzene, 1,2-[methylenebis(thio)]-; |
| Density: | 1.312±0.06 g/cm3(Predicted) |
| Boiling Point: | 104-106 °C(Press: 2 Torr) |
| PSA: | 50.60000 |
| LogP: | 2.84190 |
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Specification
This chemical is called 1,3-Benzodithiole, and its systematic name is 1,3-benzodithiole. With the molecular formula of C7H6S2, its molecular weight is 154.25. The CAS registry number of this chemical is 274-30-6.
Other characteristics of the chemical can be summarised as followings:(1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 50; (6)ACD/BCF (pH 7.4): 50; (7)ACD/KOC (pH 5.5): 572; (8)ACD/KOC (pH 7.4): 572; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.6 Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 45.528 cm3; (15)Molar Volume: 117.481 cm3; (16)Polarizability: 18.049×10-24 cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.313 g/cm3; (19)Flash Point: 113.375 °C; (20)Enthalpy of Vaporization: 46.783 kJ/mol; (21)Boiling Point: 250.289 °C at 760 mmHg; (22)Vapour Pressure: 0.035 mmHg at 25°C.
Production method of this chemical: The 1,3-Benzodithiole could be obtained by the reactant of benzo[1,3]dithiole-2-thione. This reaction needs the reagent of DIBAL, and the solvent of toluene. The yield is 88 %. In addition, this reaction should be taken at the temperature of 110 °C.
![The 1,3-Benzodithiole could be obtained by the reactant of benzo[1,3]dithiole-2-thione.](/UserFilesUpload/Production of The 1,3-Benzodithiole.jpg)
Uses of this chemical: The 1,3-Benzodithiole could make a decomposition reaction, and obtain the 1,3-benzodithiole 1-oxide. This reaction needs the reagent of sodium periodate, and the solvents of methanol and H2O. The yield is 70 %. In addition, this reaction should be taken for 1 hour at the temperature of 20 °C.
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