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Carbonic acid,bis(phenylmethyl) ester

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Name

Carbonic acid,bis(phenylmethyl) ester

EINECS 222-401-1
CAS No. 3459-92-5 Density 1.157 g/cm3
PSA 35.53000 LogP 3.54000
Solubility N/A Melting Point 29-33 °C(lit.)
Formula C15H14O3 Boiling Point 360 °C at 760 mmHg
Molecular Weight 242.274 Flash Point 138.4 °C
Transport Information N/A Appearance Colorless low melting solid
Safety 36 Risk Codes 21/22
Molecular Structure Molecular Structure of 3459-92-5 (DIBENZYL CARBONATE) Hazard Symbols HarmfulXn
Synonyms

Carbonicacid, dibenzyl ester (6CI,7CI,8CI);Benzyl carbonate;Dibenzyl carbonate;NSC406789;Carbonic acid dibenzyl ester;Phenylmethyl (phenylmethoxy)formate;

Article Data 89

Carbonic acid,bis(phenylmethyl) ester Specification

The Carbonic acid,bis(phenylmethyl) ester, with the CAS registry number 3459-92-5, is also known as Benzyl carbonate. It belongs to the product categories of Protection & Derivatization Reagents (for Synthesis); Synthetic Organic Chemistry; Carbonates; Carbonyl Compounds; Organic Building Blocks. Its EINECS number is 222-401-1. This chemical's molecular formula is C15H14O3 and molecular weight is 242.27. What's more, its systematic name is dibenzyl carbonate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light. 

Physical properties of Carbonic acid,bis(phenylmethyl) ester are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/BCF (pH 5.5): 382.19; (5)ACD/KOC (pH 5.5): 2454.72; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 35.53 Å2; (10)Index of Refraction: 1.567; (11)Molar Refractivity: 68.44 cm3; (12)Molar Volume: 209.3 cm3; (13)Surface Tension: 44.3 dyne/cm; (14)Density: 1.157 g/cm3; (15)Flash Point: 138.4 °C; (16)Enthalpy of Vaporization: 60.56 kJ/mol; (17)Boiling Point: 360 °C at 760 mmHg; (18)Vapour Pressure: 2.29E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by bromomethyl-benzene, Potassium carbonate at the temperature of 40 °C. This reaction will need solvent dimethylformamide with the reaction time of 8 hours. This reaction will also need catalyst 10 mol percent chlorotributylstannane (Bu3SnCl). The yield is about 57%.

Uses of Carbonic acid,bis(phenylmethyl) ester: it can be used to produce benzylsulfanyl-benzene at the temperature of 100 °C. It will need reagent K2CO3, 18-Crown-6 with the reaction time of 8 hours. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)COC(=O)OCC2=CC=CC=C2
(2)InChI: InChI=1S/C15H14O3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2
(3)InChIKey: PIZLBWGMERQCOC-UHFFFAOYSA-N

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