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CAS No.: | 54531-77-0 |
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Name: | 1,4-Dithiaspiro[4.5]decan-8-ol, benzoate |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C15H18O2S2 |
Molecular Weight: | 294.439 |
Synonyms: | 1,4-Dithiaspiro[4.5]decan-8-ol, benzoate; |
Density: | 1.26 g/cm3 |
Boiling Point: | 437.2 °C at 760 mmHg |
Flash Point: | 215.3 °C |
PSA: | 76.90000 |
LogP: | 3.96230 |
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The 1, 4-Dithiaspiro[4.5]dec-8-yl benzoate, with the CAS registry number 54531-77-0, is also known as 1, 4-Dithiaspiro[4.5]decan-8-ol, benzoate. This chemical's molecular formula is C15H18O2S2 and molecular weight is 294.43. What's more, its IUPAC name is 1, 4-Dithiaspiro[4.5]decan-8-yl benzoate.
Physical properties about 1, 4-Dithiaspiro[4.5]dec-8-yl benzoate are: (1)ACD/LogP: 4.24; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 76.9 Å2; (7)Index of Refraction: 1.625; (8)Molar Refractivity: 82.21 cm3; (9)Molar Volume: 232.4 cm3; (10)Polarizability: 32.59×10-24 cm3; (11)Surface Tension: 53.9 dyne/cm; (12)Density: 1.26 g/cm3; (13)Flash Point: 215.3 °C; (14)Enthalpy of Vaporization: 69.38 kJ/mol; (15)Boiling Point: 437.2 °C at 760 mmHg; (16)Vapour Pressure: 7.63E-08 mmHg at 25 °C.
Preparation of 1, 4-Dithiaspiro[4.5]dec-8-yl benzoate: this chemical is prepared by reaction of 4-Benzoyloxy-cyclohexanone with Ethane-1,2-dithiol by heating. The reaction needs reagent Toluene-p-sulphonic acid and solvent Benzene. The yield is about 92 %.
Uses of 1, 4-Dithiaspiro[4.5]dec-8-yl benzoate: it is used to produce other chemicals. For example, it is used to produce 1, 4-Dithia-spiro[4.5]decan-8-ol by heating. The reaction needs reagent aq. KOH and solvent Methanol. The reaction time is 3 hours. The yield is about 100 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC2CCC1(SCCS1)CC2)c3ccccc3
(2) InChI: InChI=1/C15H18O2S2/c16-14(12-4-2-1-3-5-12)17-13-6-8-15(9-7-13)18-10-11-19-15/h1-5,13H,6-11H2
(3) InChIKey: AHRRFTHHCIRRBH-UHFFFAOYAU