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| CAS No.: | 5413-05-8 |
|---|---|
| Name: | ETHYL 2-PHENYLACETOACETATE |
| Article Data: | 53 |
| Molecular Structure: | |
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| Formula: | C12H14O3 |
| Molecular Weight: | 206.241 |
| Synonyms: | 2-Phenylacetoacetic acid ethyl ester; |
| EINECS: | 226-500-0 |
| Density: | 1.087 g/cm3 |
| Melting Point: | 140-144 °C |
| Boiling Point: | 281.6 °C at 760 mmHg |
| Flash Point: | 119.2 °C |
| Safety: | 24/25 |
| PSA: | 43.37000 |
| LogP: | 1.92230 |
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- 687981-26-6
3-Oxo-2-phenyl-butyrimidic acid ethyl ester
- 5413-05-8
ethyl 2-phenylacetoacetate
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol at 40℃; for 1.5h; | 97% |
| With sulfuric acid; water In ethyl acetate at 20 - 50℃; for 4.5h; |
- 591-50-4
iodobenzene
- 141-97-9
ethyl acetoacetate
A
- 5413-05-8
ethyl 2-phenylacetoacetate
B
- 101-97-3
Ethyl 2-phenylethanoate
| Conditions | Yield |
|---|---|
| With potassium carbonate; copper(l) iodide In dimethyl sulfoxide at 80℃; for 20h; | A 9% B 89% |
| With potassium phosphate; copper(l) iodide In dimethyl sulfoxide at 80℃; for 20h; | A 26% B 20% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; caesium carbonate In 1,4-dioxane at 70℃; for 25h; | 78% |
- 27262-63-1
ethyl 2-diazo-3-hydroxy-3-phenylbutanoate
- 5413-05-8
ethyl 2-phenylacetoacetate
| Conditions | Yield |
|---|---|
| dirhodium tetraacetate In dichloromethane for 1h; Ambient temperature; | 75% |
| With tris-(dibenzylideneacetone)dipalladium(0); para-iodoanisole; diisopropylamine; XPhos In toluene at 100℃; for 48h; Inert atmosphere; | 57% |
| Conditions | Yield |
|---|---|
| Stage #1: Ethyl 2-phenylethanoate With sodium hydride In tetrahydrofuran at 60℃; for 0.5h; Cooling with ice; Stage #2: acetic anhydride In tetrahydrofuran at 0 - 20℃; for 1h; | 61% |
| Stage #1: Ethyl 2-phenylethanoate With sodium hydride In tetrahydrofuran at 60℃; for 0.5h; Stage #2: acetic anhydride In tetrahydrofuran at 20℃; for 1h; | 51% |
| Stage #1: Ethyl 2-phenylethanoate With sodium hydride In tetrahydrofuran at 60℃; for 0.5h; Stage #2: acetic anhydride In tetrahydrofuran at 20℃; for 1h; Further stages.; | 51% |
| Stage #1: Ethyl 2-phenylethanoate With sodium hydride In tetrahydrofuran at 60℃; for 0.5h; Inert atmosphere; Stage #2: acetic anhydride In tetrahydrofuran at 0℃; |
- 141-97-9
ethyl acetoacetate
- 58109-40-3
diphenyliodonium hexafluorophosphate
- 5413-05-8
ethyl 2-phenylacetoacetate
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; for 24h; Inert atmosphere; | 60% |
| Conditions | Yield |
|---|---|
| In dichloromethane at 40℃; for 20h; | 59% |
| 59% |
| Conditions | Yield |
|---|---|
| Stage #1: ethyl acetoacetate With potassium tert-butylate In N,N-dimethyl-formamide at 0℃; for 0.5h; Inert atmosphere; Stage #2: diphenyliodonium tetrafluoroborate In N,N-dimethyl-formamide at 0 - 20℃; for 18h; Reagent/catalyst; Inert atmosphere; | 53% |
| Conditions | Yield |
|---|---|
| Stage #1: ethyl acetoacetate With potassium tert-butylate In N,N-dimethyl-formamide at 0℃; for 0.5h; Inert atmosphere; Stage #2: (6-chloropyridin-3-yl)(phenyl)iodonium trifluoromethanesulfonate In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere; chemoselective reaction; | A 12% B 50% |
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; for 24h; Inert atmosphere; | 45% |
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Specification
The Benzeneacetic acid, a-acetyl-, ethyl ester, with the CAS registry number 5413-05-8, is also known as 2-Phenylacetoacetic acid ethyl ester and Ethyl acetylphenylacetate. It belongs to the product category of Aromatics Compounds. Its EINECS registry number is 226-500-0. This chemical's molecular formula is C12H14O3 and molecular weight is 206.24. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-oxo-2-phenylbutanoate. When you are dealing with this chemical, you should avoid contacting with skin and eyes.
Physical properties about this chemical are: (1)ACD/LogP: 2.53; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 48.94; (6)ACD/BCF (pH 7.4): 48.92; (7)ACD/KOC (pH 5.5): 563.75; (8)ACD/KOC (pH 7.4): 563.46; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 56.14 cm3; (15)Molar Volume: 189.6 cm3; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.087 g/cm3; (18)Flash Point: 119.2 °C; (19)Enthalpy of Vaporization: 52.04 kJ/mol; (20)Boiling Point: 281.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00354 mmHg at 25 °C; (22)Melting Point: 140-144 °C.
Preparation of Benzeneacetic acid, a-acetyl-, ethyl ester: this chemical can be prepared by 3-Oxo-2-phenyl-butyrimidic acid ethyl ester.
This reaction needs reagent Conc. HCl and solvent Ethanol at temperature of 40 °C. The reaction time is 1.5 hours. The yield is 97%.
Uses of Benzeneacetic acid, a-acetyl-: it is used to produce other chemicals. For example, it is used to produce Diazo-phenyl-acetic acid ethyl ester.
The reaction occurs with reagents NaH, TsN3 and other condition of heating for 45 min. The yield is 43%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C(C(=O)C)c1ccccc1
(2) InChI: InChI=1/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
(3) InChIKey: PWRUKIPYVGHRFL-UHFFFAOYAT
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