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Cas Database |
| Name |
Phenylethylene carbonate |
EINECS | N/A |
| CAS No. | 4427-92-3 | Density | 1.249 g/cm3 |
| PSA | 35.53000 | LogP | 1.89450 |
| Solubility | N/A | Melting Point |
56-57 °C |
| Formula | C9H8O3 | Boiling Point | 354.821 °C at 760 mmHg |
| Molecular Weight | 164.161 | Flash Point | 171.072 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Phenyl-1, 2-ethylene carbonate;4-phenyl-1,3-dioxolan-2-one;Carbonic acid, cyclic phenylethylene ester;1,3-Dioxolan-2-one, 4-phenyl-;Cyclic phenylethylene carbonate; |
Article Data | 270 |
Phenylethylene carbonate Synthetic route
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; tetrabutylammomium bromide; zinc dibromide; silica gel; gold In decane at 80℃; under 60004.8 Torr; for 4h; | 100% |
| With [aluminum((1R,2R)-N,N′-bis(3,5-di-tert-butyl-salicylidene)cyclohexane-1,2-diamine)2O]; tetrabutylammomium bromide at 60℃; under 3750.38 Torr; for 24h; Mechanism; Reagent/catalyst; Temperature; Pressure; Autoclave; | 100% |
| With tetrabutylammomium bromide at 105℃; under 760.051 Torr; for 20h; Schlenk technique; | 100% |
| Conditions | Yield |
|---|---|
| With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In 2-methyltetrahydrofuran at 30℃; for 2h; Reagent/catalyst; Solvent; | 99% |
| With iron(II) bromide In 1,4-dioxane at 150℃; for 18h; Inert atmosphere; Sealed tube; | 96% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; cesium fluoride at 129.85℃; for 0.416667h; | 98% |
| aluminum oxide; cesium fluoride at 129.85℃; for 0.416667h; | 98% |
| With MgLa mixed oxide at 125℃; for 2h; | 98% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide at 80℃; under 15001.5 Torr; for 10h; Reagent/catalyst; Time; Autoclave; | 98% |
| With tert.-butylhydroperoxide; aniline In neat (no solvent) at 100℃; under 15001.5 Torr; for 5h; Catalytic behavior; Reagent/catalyst; Solvent; Time; Temperature; Pressure; | 97% |
| With N-Bromosuccinimide; water; 1,8-diazabicyclo[5.4.0]undec-7-ene at 60℃; under 12929 Torr; for 2 - 3h; Product distribution / selectivity; | 85% |
- 93-56-1
phenylethane 1,2-diol
- 124-38-9
carbon dioxide
- 115-19-5
2-methyl-but-3-yn-2-ol
A
- 4427-92-3
4-Phenyl-1,3-dioxolan-2-one
B
- 115-22-0
3-Hydroxy-3-methyl-2-butanone
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In acetonitrile at 80℃; under 15001.5 Torr; for 24h; Autoclave; Sealed tube; chemoselective reaction; | A 98% B 91 %Chromat. |
| With silver(l) oxide; N,N,N',N'-tetramethylguanidine In acetonitrile at 80℃; under 7500.75 Torr; for 12h; Autoclave; | A 95 %Spectr. B 97 %Spectr. |
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; (neocuproine)Pd(OAc)2; sodium acetate In acetonitrile at 55℃; under 760.051 Torr; for 24h; Molecular sieve; | 97% |
| With air; potassium iodide; palladium(II) iodide In ISOPROPYLAMIDE at 100℃; under 15201 Torr; for 15h; Autoclave; | 94% |
| Stage #1: phenylethane 1,2-diol; carbon monoxide With sulfur; triethylamine In N,N-dimethyl-formamide at 80℃; under 7500.75 Torr; for 5h; Inert atmosphere; Autoclave; Stage #2: With copper(ll) bromide In N,N-dimethyl-formamide at 20℃; under 760.051 Torr; for 16h; | 94% |
| Conditions | Yield |
|---|---|
| With 2-Cyanopyridine; cerium(IV) oxide at 179.84℃; under 37503.8 Torr; for 48h; Autoclave; | 95% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 70℃; under 7500.75 Torr; for 18h; Autoclave; | 79% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,1-dibromomethane at 70℃; under 7500.75 Torr; for 18h; Reagent/catalyst; Autoclave; Ionic liquid; | 79% |
| Conditions | Yield |
|---|---|
| With γ-Fe2O3-immobilized 1,5,7-triazabicyclo[4.4.0]dec-5-ene nanoparticles (MNPs-TBD) at 125℃; for 10h; | 95% |
| Conditions | Yield |
|---|---|
| In toluene at 110℃; for 0.5h; | 94% |
- 124-38-9
carbon dioxide
- 1774-47-6
trimethylsulfoxonium iodide
- 100-52-7
benzaldehyde
- 4427-92-3
4-Phenyl-1,3-dioxolan-2-one
| Conditions | Yield |
|---|---|
| Stage #1: trimethylsulfoxonium iodide With sodium hydride In dimethyl sulfoxide at 25℃; for 0.0833333h; Inert atmosphere; Stage #2: benzaldehyde In tetrahydrofuran; dimethyl sulfoxide for 1h; Inert atmosphere; Stage #3: carbon dioxide In tetrahydrofuran; dimethyl sulfoxide at 40℃; under 760.051 Torr; for 6h; Inert atmosphere; | 94% |
Phenylethylene carbonate Specification
The Phenylethylene carbonate, with the CAS registry number 4427-92-3, is also known as 1,3-Dioxolan-2-one, 4-phenyl-. This chemical's molecular formula is C9H8O3 and molecular weight is 164.16. What's more, both its IUPAC name and systematic name are the same which is called 4-Phenyl-1,3-dioxolan-2-one.
Physical properties about Phenylethylene carbonate are: (1)ACD/LogP: 0.312; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 35.21; (8)ACD/KOC (pH 7.4): 35.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 41.62 cm3; (15)Molar Volume: 131.484 cm3; (16)Polarizability: 16.5×10-24 cm3; (17)Surface Tension: 43.735 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 171.072 °C; (20)Enthalpy of Vaporization: 59.99 kJ/mol; (21)Boiling Point: 354.821 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)C2COC(=O)O2
(2) InChI: InChI=1S/C9H8O3/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2
(3) InChIKey: ZKOGUIGAVNCCKH-UHFFFAOYSA-N
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