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| CAS No.: | 621-08-9 |
|---|---|
| Name: | DIBENZYL SULFOXIDE |
| Molecular Structure: | |
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| Formula: | C14H14OS |
| Molecular Weight: | 230.331 |
| Synonyms: | Benzylsulfoxide (6CI,8CI);1,1'-[Sulfinylbis(methylene)]bis[benzene];Bis(phenylmethyl) sulfoxide;Dibenzyl sulfoxide;Tardiol D; |
| EINECS: | 210-668-7 |
| Density: | 1.197 g/cm3 |
| Melting Point: | 130-132 °C(lit.) |
| Boiling Point: | 443.477 °C at 760 mmHg |
| Flash Point: | 222.007 °C |
| Solubility: | Soluble in alcohol, ether and hot water. Insoluble in cold water |
| Appearance: | Off-white to pale yellow crystalline powder |
| PSA: | 36.28000 |
| LogP: | 4.00120 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Dibenzyl sulfoxide, with the CAS registry number 621-08-9, is also known as Bis(phenylmethyl) sulfoxide. It belongs to the product categories of Color Former & Related Compounds; Functional Materials; Sensitizer. Its EINECS number is 210-668-7. This chemical's molecular formula is C14H14OS and molecular weight is 230.33. What's more, its systematic name is 1,1'-[Sulfinylbis(methylene)]dibenzene. This chemical is used as organic synthesis intermediates.
Physical properties of Dibenzyl sulfoxide are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.16; (6)ACD/BCF (pH 7.4): 19.16; (7)ACD/KOC (pH 5.5): 288.11; (8)ACD/KOC (pH 7.4): 288.11; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 36.28 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 69.152 cm3; (15)Molar Volume: 192.456 cm3; (16)Polarizability: 27.414×10-24cm3; (17)Surface Tension: 56.2 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 222.007 °C; (20)Enthalpy of Vaporization: 67.412 kJ/mol; (21)Boiling Point: 443.477 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by dibenzylsulfane at the temperature of 0 - 20 °C. This reaction will need reagent substituted 3-hydroperoxy-1,2-benzisothiazole 1,1-dioxide and solvent CDCl3 with the reaction time of 1 hour. The yield is about 98%.
Uses of Dibenzyl sulfoxide: it can be used to produce trans-1,2-diphenyl-ethene at the ambient temperature. It will need reagent n-BuLi and solvent tetrahydrofuran with the reaction time of 1 hour. The yield is about 92%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(Cc1ccccc1)Cc2ccccc2
(2)Std. InChI: InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
(3)Std. InChIKey: HTMQZWFSTJVJEQ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. Vol. 3, Pg. 41, 1961. |