CIS-2-PHENYL-1,3-DIOXAN-5-OL

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: 38.69Ų; (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%.  

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%.     

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