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1,2-Benzenedicarboxylicacid, 1,2-diphenyl ester

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Name

1,2-Benzenedicarboxylicacid, 1,2-diphenyl ester

EINECS 201-546-4
CAS No. 84-62-8 Density 1.242 g/cm3
PSA 52.60000 LogP 4.12500
Solubility 82ug/L(24 oC) Melting Point 74-76 °C(lit.)
Formula C20H14O4 Boiling Point 497 °C at 760 mmHg
Molecular Weight 318.329 Flash Point 255.3 °C
Transport Information N/A Appearance white powder
Safety 22-24/25-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 84-62-8 (DIPHENYL PHTHALATE) Hazard Symbols IrritantXi
Synonyms

1,2-Benzenedicarboxylicacid, diphenyl ester (9CI);Phthalic acid, diphenyl ester (6CI,7CI,8CI);Diphenyl phthalate;NSC 4052;Phenyl phthalate;

Article Data 8

1,2-Benzenedicarboxylicacid, 1,2-diphenyl ester Specification

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.

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