Bis(2,4,6-trichlorophenyl)ethanedioate

The Bis(2,4,6-trichlorophenyl)ethanedioate, with the CAS registry number 1165-91-9, has the systematic name of bis(2,4,6-trichlorophenyl) oxalate. It is a kind of white crystalline powder, and belongs to the following product categories: Oxalates (Chemiluminescence); Analytical Chemistry; Chemiluminescence. And the molecular formula of the chemical is C₁₄H₄Cl₆O₄.

The characteristics of Bis(2,4,6-trichlorophenyl)ethanedioate are as followings: (1)ACD/LogP: 7.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.44; (4)ACD/LogD (pH 7.4): 7.44; (5)ACD/BCF (pH 5.5): 266606.59; (6)ACD/BCF (pH 7.4): 266606.59; (7)ACD/KOC (pH 5.5): 266325.72; (8)ACD/KOC (pH 7.4): 266325.72; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 93.24 cm³; (15)Molar Volume: 264.2 cm³; (16)Polarizability: 36.96×10^-24cm³; (17)Surface Tension: 55.4 dyne/cm; (18)Density: 1.698 g/cm³; (19)Flash Point: 190.6 °C; (20)Enthalpy of Vaporization: 76.96 kJ/mol; (21)Boiling Point: 500.9 °C at 760 mmHg; (22)Vapour Pressure: 3.66E-10 mmHg at 25°C.  

Preparation of Bis(2,4,6-trichlorophenyl)ethanedioate: This chemical can be prepared by 2,4,6-trichloro-phenol and oxalyl dichloride. The reaction will need reagent pyridine, and the menstruum pyridine. The reaction time is 1 hour with temperature of 0°C, and the yield is about 50%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc(Cl)cc(Cl)c2OC(=O)C(=O)Oc1c(Cl)cc(Cl)cc1Cl
(2)InChI: InChI=1/C14H4Cl6O4/c15-5-1-7(17)11(8(18)2-5)23-13(21)14(22)24-12-9(19)3-6(16)4-10(12)20/h1-4H
(3)InChIKey: GEVPIWPYWJZSPR-UHFFFAOYAC