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CAS No.: | 13326-10-8 |
---|---|
Name: | Benzyl methyl carbonate |
Article Data: | 49 |
Molecular Structure: | |
Formula: | C9H10O3 |
Molecular Weight: | 166.177 |
Synonyms: | Carbonic acid, benzyl methyl ester (6CI,7CI,8CI);Carbonic acid, methyl phenylmethyl ester; |
Density: | 1.118 g/cm3 |
Boiling Point: | 230.972 °C at 760 mmHg |
Flash Point: | 85.706 °C |
PSA: | 35.53000 |
LogP: | 1.96960 |
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% |
carbonic acid dimethyl ester
benzyl alcohol
A
DBC
B
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 |
benzyl alcohol
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% |
carbonic acid dimethyl ester
benzyl alcohol
A
DBC
B
dibenzyl ether
C
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; |
tetrabutyl phosphonium bromide
benzyl chloride
carbonic acid dimethyl ester
benzyl methyl carbonate
Conditions | Yield |
---|---|
With hydrogenchloride In diethyl ether; water; N,N-dimethyl-formamide | 65% |
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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