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| CAS No.: | 4141-19-9 |
|---|---|
| Name: | CIS-2-PHENYL-1,3-DIOXAN-5-OL |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | m-Dioxan-5-ol,2-phenyl-, cis- (8CI);cis-1,3-O-Benzylideneglycerol;cis-5-Hydroxy-2-phenyl-1,3-dioxane; |
| Density: | 1.204 g/cm3 |
| Melting Point: | 83-86 °C |
| Boiling Point: | 333.612 °C at 760 mmHg |
| Flash Point: | 155.563 °C |
| Appearance: | White solid |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 38.69000 |
| LogP: | 1.09290 |
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Specification
The cis-2-Phenyl-1,3-dioxan-5-ol, with CAS registry number of 54141-19-9, has the systematic name of cis-2-phenyl-1,3-dioxan-5-ol. And its product categories are various, including Mixed Fatty Acids; Fatty Acid Derivatives & Lipids; Glycerols.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 196; (8)ACD/KOC (pH 7.4): 196; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.69Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 47.692 cm3; (15)Molar Volume: 149.712 cm3; (16)Polarizability: 18.907 ×10-24cm3; (17)Surface Tension: 45.814 dyne/cm; (18)Density: 1.204 g/cm3; (19)Flash Point: 155.563 °C; (20)Enthalpy of Vaporization: 60.85 kJ/mol; (21)Boiling Point: 333.612 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: This chemical can be prepared by propane-1,2,3-triol and benzaldehyde. The reaction will need reagent p-TsOH.H2O, and the menstruum toluene. The reaction time is1 hour with heating, and the yield is about 16%.
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Uses of cis-2-Phenyl-1,3-dioxan-5-ol: It can react with 3-bromo-propene to produce 5-allyloxy-2-phenyl-[1,3]dioxane. This reaction will need reagent tetra-n-butylammonium bromide and NaH, and the menstruum dimethylformamide. The reaction time is 2 hour with temperature of 20°C, and the yield is about 92%.
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Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@H]1CO[C@H](OC1)c2ccccc2
(2)InChI: InChI=1/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+
(3)InChIKey: BWKDAAFSXYPQOS-AOOOYVTPBY