OXALIC ACID BIS[2,4,5-TRICHLORO-6-(PENTYLOXYCARBONYL)PHENYL] ESTER

The Ethanedioic acid,1,2-bis[3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenyl] ester, with the CAS registry number 30431-54-0, is also known as Oxalic acid bis[2,4,5-trichloro-6-(pentyloxycarbonyl)phenyl] ester. Its EINECS number is 250-195-3. It belongs to the product categories of Analytical Chemistry; Chemiluminescence; Oxalates (Chemiluminescence). This chemical's molecular formula is C₂₆H₂₄Cl₆O₈ and molecular weight is 677.18. What's more, its systematic name is Bis{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenyl} ethanedioate. It is stable at common pressure and temperature, and it should be sealed and stored in containers which are placed in cool, ventilated and dry places. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust device.

Physical properties of Ethanedioic acid,1,2-bis[3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenyl] ester are: (1)ACD/LogP: 10.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.79; (4)ACD/LogD (pH 7.4): 10.79; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 105.2 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 153.85 cm³; (15)Molar Volume: 472.1 cm³; (16)Polarizability: 60.99×10^-24 cm³; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.434 g/cm³; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 101.41 kJ/mol; (21)Boiling Point: 692.1 °C at 760 mmHg; (22)Vapour Pressure: 5.27E-19 mmHg at 25°C.

Preparation: this chemical can be prepared by oxalyl dichloride and pentyl 3,5,6-trichlorosalicylate at the ambient temperature. This reaction will need reagent triethylamine and solvent benzene with the reaction time of 6 hours. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)C(=O)OCCCCC
(2)InChI: InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
(3)InChIKey: TZZLVFUOAYMTHA-UHFFFAOYSA-N