DIPHENYL PHTHALATE

The 1,2-Benzenedicarboxylicacid, 1,2-diphenyl ester, with CAS registry number 84-62-8, belongs to the following product categories: (1)Miscellaneous; (2)Functional Materials; (3)Liquid Crystals & Related Compounds; (4)Phenyl Esters (Liquid Crystals); (5)Phthalates (Plasticizer); (6)Plasticizer; (7)Polymer Additives; (8)Polymer Science; (9)DIO - DIZAnalytical Standards; (10)Alpha sort; (11)Analytical Standards; (12)AromaticsPesticides & Metabolites; (13)Chemical Class; (14)D; (15)DAlphabetic; (16)Esters Analytical Standards. It has the systematic name of diphenyl benzene-1,2-dicarboxylate. This chemical is a kind of white powder.

Physical properties of 1,2-Benzenedicarboxylicacid, 1,2-diphenyl ester: (1)ACD/LogP: 4.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.41; (4)ACD/LogD (pH 7.4): 4.41; (5)ACD/BCF (pH 5.5): 1327.09; (6)ACD/BCF (pH 7.4): 1327.09; (7)ACD/KOC (pH 5.5): 5983.72; (8)ACD/KOC (pH 7.4): 5983.72; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 89.54 cm³; (15)Molar Volume: 256.2 cm³; (16)Polarizability: 35.49×10^-24cm³; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.242 g/cm³; (19)Flash Point: 255.3 °C; (20)Enthalpy of Vaporization: 76.49 kJ/mol; (21)Boiling Point: 497 °C at 760 mmHg; (22)Vapour Pressure: 5.15E-10 mmHg at 25°C.

Preparation: this chemical can be prepared by phthalic acid anhydride and carbonic acid diphenyl ester. This reaction will need reagent Ti(OBu)₄. The reaction time is 30 min with reaction temperature of 300 ℃. The yield is about 85%.

When you are using this chemical, please be cautious about it as the following:
The 1,2-Benzenedicarboxylicacid, 1,2-diphenyl ester irritates to eyes, respiratory system and skin. When use it, do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccccc1)c3ccccc3C(=O)Oc2ccccc2
(2)InChI: InChI=1/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H
(3)InChIKey: DWNAQMUDCDVSLT-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H
(5)Std. InChIKey: DWNAQMUDCDVSLT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	8gm/kg (8000mg/kg)		EHP, Environmental Health Perspectives. Vol. 3, Pg. 131, 1973.