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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 | Hazard Symbols | Xn | |
Synonyms |
Carbonicacid, dibenzyl ester (6CI,7CI,8CI);Benzyl carbonate;Dibenzyl carbonate;NSC406789;Carbonic acid dibenzyl ester;Phenylmethyl (phenylmethoxy)formate; |
Article Data | 89 |
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