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Cas Database |
| Name |
Benzyl methyl carbonate |
EINECS | N/A |
| CAS No. | 13326-10-8 | Density | 1.118 g/cm3 |
| PSA | 35.53000 | LogP | 1.96960 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H10O3 | Boiling Point | 230.972 °C at 760 mmHg |
| Molecular Weight | 166.177 | Flash Point | 85.706 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Carbonic acid, benzyl methyl ester (6CI,7CI,8CI);Carbonic acid, methyl phenylmethyl ester; |
Article Data | 49 |
Benzyl methyl carbonate Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: carbonic acid dimethyl ester With lanthanum(III) isopropoxide; 2-(2-methoxyethoxy)ethyl alcohol at 20℃; Stage #2: benzyl alcohol for 1h; Reflux; chemoselective reaction; | 99% |
| With lanthanum (III) nitrate * water; 1,1,1-trioctyl-1-methylphosphonium methylcarbonate for 1h; Molecular sieve; Reflux; | 99% |
| With 3-methyl-1-(trimethoxysilylpropyl)imidazolium chloride at 80℃; for 5h; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| With pyridine In dichloromethane at 0 - 20℃; | 97% |
| With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In dichloromethane; water at 20℃; Inert atmosphere; | 91% |
| With pyridine In dichloromethane at 0 - 20℃; Inert atmosphere; | 90% |
| Conditions | Yield |
|---|---|
| With bromine at 12℃; for 0h; Inert atmosphere; Darkness; | A 97% B 95% |
| Conditions | Yield |
|---|---|
| With 18-crown-6 ether In toluene Heating; | 95% |
| Conditions | Yield |
|---|---|
| In acetonitrile at 25℃; for 10h; | 91% |
| Conditions | Yield |
|---|---|
| In acetonitrile at 25℃; for 18h; | 86% |
- 616-38-6
carbonic acid dimethyl ester
- 100-51-6
benzyl alcohol
A
- 3459-92-5
DBC
B
- 13326-10-8
benzyl methyl carbonate
| Conditions | Yield |
|---|---|
| ytterbium(III) triflate In 1,2-dichloro-ethane for 8h; Heating; | A n/a B 75% |
| ytterbium(III) triflate In 1,2-dichloro-ethane for 8h; Heating; | A 60% B 11% |
| With tungsten hexacarbonyl at 180℃; for 1h; | A 50% B n/a |
- 100-51-6
benzyl alcohol
- 13326-10-8
benzyl methyl carbonate
| Conditions | Yield |
|---|---|
| With 1,4-diaza-bicyclo[2.2.2]octane In acetone Ambient temperature; | 74% |
| With 1,4-diaza-bicyclo[2.2.2]octane In acetone Product distribution; Mechanism; Ambient temperature; further alkyl imidazolium-2-carboxylates, further nucleophiles; | 74% |
- 616-38-6
carbonic acid dimethyl ester
- 100-51-6
benzyl alcohol
A
- 3459-92-5
DBC
B
- 103-50-4
dibenzyl ether
C
- 13326-10-8
benzyl methyl carbonate
| Conditions | Yield |
|---|---|
| at 90℃; for 6h; Reagent/catalyst; Green chemistry; | A 70% B n/a C n/a |
| With potassium carbonate under 0.750075 - 759.826 Torr; Heating / reflux; |
- 3115-68-2
tetrabutyl phosphonium bromide
- 100-44-7
benzyl chloride
- 616-38-6
carbonic acid dimethyl ester
- 13326-10-8
benzyl methyl carbonate
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether; water; N,N-dimethyl-formamide | 65% |
Benzyl methyl carbonate Specification
Benzyl methyl carbonate is an organic compound with the formula C9H10O3, and its systematic name is the same with the product name. With the CAS registry number 13326-10-8, it is also named as Carbonic acid, methyl phenylmethyl ester. In addition, the molecular weight is 166.17.
Physical properties of Benzyl methyl carbonate are: (1)ACD/LogP: 1.567; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.13; (6)ACD/BCF (pH 7.4): 9.13; (7)ACD/KOC (pH 5.5): 169.52; (8)ACD/KOC (pH 7.4): 169.52; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 43.955 cm3; (15)Molar Volume: 148.602 cm3; (16)Polarizability: 17.425×10-24cm3; (17)Surface Tension: 37.63 dyne/cm; (18)Density: 1.118 g/cm3; (19)Flash Point: 85.706 °C; (20)Enthalpy of Vaporization: 46.762 kJ/mol; (21)Boiling Point: 230.972 °C at 760 mmHg; (22)Vapour Pressure: 0.064 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)OC
(2)Std. InChI: InChI=1S/C9H10O3/c1-11-9(10)12-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)Std. InChIKey: ZGEPKHDCMGFQQP-UHFFFAOYSA-N
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