2,4,6-TRIS(CHLOROMETHYL)-1,3,5-TRIOXANE

The 1,3,5-Trioxane,2,4,6-tris(chloromethyl)-, with the CAS registry number 1129-52-8, is also known as 2,4,6-Tris(chloromethyl)-s-trioxan. Its EINECS number is 214-450-2. This chemical's molecular formula is C₆H₉Cl₃O₃ and molecular weight is 235.49. What's more, its systematic name is 2,4,6-Tris(chloromethyl)-1,3,5-trioxane. Its classification code is Mutation data.

Physical properties of 1,3,5-Trioxane,2,4,6-tris(chloromethyl)- are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.77; (6)ACD/BCF (pH 7.4): 10.77; (7)ACD/KOC (pH 5.5): 190.75; (8)ACD/KOC (pH 7.4): 190.75; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 47.27 cm³; (15)Molar Volume: 176.9 cm³; (16)Polarizability: 18.74×10^-24cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 122.7 °C; (20)Enthalpy of Vaporization: 52.08 kJ/mol; (21)Boiling Point: 302.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00179 mmHg at 25°C.

Preparation: this chemical can be prepared by chloroacetaldehyde at the temperature of -5 °C. This reaction will need reagent conc H₂SO₄ and solvent hexane with the reaction time of 3 hours. This reaction will also need catalyst H₂O. The yield is about 51%.

Uses of 1,3,5-Trioxane,2,4,6-tris(chloromethyl)-: it can be used to produce chloroacetaldehyde at the temperature of 120 °C. It will need reagent p-toluenesulfonic acid. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC1OC(OC(O1)CCl)CCl
(2)InChI: InChI=1S/C6H9Cl3O3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h4-6H,1-3H2
(3)InChIKey: DZPKGHCUNRKJJO-UHFFFAOYSA-N