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| CAS No.: | 76-67-5 |
|---|---|
| Name: | Diethyl 2-ethyl-2-phenylmalonate |
| Molecular Structure: | |
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| Formula: | C15H20O4 |
| Molecular Weight: | 264.321 |
| Synonyms: | Malonicacid, ethylphenyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid,ethylphenyl-, diethyl ester (9CI);Diethylethylphenylmalonate;NSC 5631;Ethylphenylmalonic acid diethyl ester; |
| EINECS: | 200-978-0 |
| Density: | 1.076 g/cm3 |
| Melting Point: | -7 °C |
| Boiling Point: | 332 °C at 760 mmHg |
| Flash Point: | 156.1 °C |
| Appearance: | colorless or pale yellow transparent oily liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 2.46060 |
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- 76-67-5
diethyl ethyl(phenyl)malonate
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 3h; electrolysis; | 92% |
- 76-67-5
diethyl ethyl(phenyl)malonate
| Conditions | Yield |
|---|---|
| at 200 - 230℃; under 0.1 Torr; pyrolytic sublimation; | 78% |
| Conditions | Yield |
|---|---|
| With diethyl ether; ammonia; sodium amide Erwaermen des vom Ammoniak befreiten Reaktionsgemisches mit Diaethylcarbonat; |
- 141-52-6
sodium ethanolate
- 83-13-6
diethyl 2-phenylmalonate
- 105-58-8
Diethyl carbonate
A
- 119-43-7
ethyl 2-phenylbutanoate
B
- 76-67-5
diethyl ethyl(phenyl)malonate
| Conditions | Yield |
|---|---|
| at 225℃; |
- 83-13-6
diethyl 2-phenylmalonate
- 105-58-8
Diethyl carbonate
A
- 119-43-7
ethyl 2-phenylbutanoate
B
- 76-67-5
diethyl ethyl(phenyl)malonate
| Conditions | Yield |
|---|---|
| at 225℃; |
| Conditions | Yield |
|---|---|
| With sodium ethanolate; Diethyl carbonate Erhitzen des vom Aethanol befreiten Reaktionsgemisches mit Aethylbromid auf 100-105grad; |
| Conditions | Yield |
|---|---|
| (i) F, DMF, (ii) /BRN= 505934/; Multistep reaction; |
- 1483-72-3
diphenyliodonium chloride
- 133-13-1
ethyl diethyl malonate
- 76-67-5
diethyl ethyl(phenyl)malonate
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tert-butyl alcohol Heating; |
- 101-97-3
Ethyl 2-phenylethanoate
- 105-58-8
Diethyl carbonate
A
- 119-43-7
ethyl 2-phenylbutanoate
B
- 83-13-6
diethyl 2-phenylmalonate
C
- 76-67-5
diethyl ethyl(phenyl)malonate
| Conditions | Yield |
|---|---|
| With potassium carbonate at 220℃; for 14.3h; Product distribution; | A 12 % Chromat. B 2 % Chromat. C 18 % Chromat. |
| With potassium carbonate at 220℃; for 14.3h; | A 12 % Chromat. B 2 % Chromat. C 18 % Chromat. |
- 83-13-6
diethyl 2-phenylmalonate
- 105-58-8
Diethyl carbonate
A
- 119-43-7
ethyl 2-phenylbutanoate
B
- 101-97-3
Ethyl 2-phenylethanoate
C
- 76-67-5
diethyl ethyl(phenyl)malonate
| Conditions | Yield |
|---|---|
| With potassium carbonate at 200℃; for 25h; Product distribution; | A 18 % Chromat. B 43 % Chromat. C 37 % Chromat. |
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Specification
The IUPAC name of Diethyl ethylphenylmalonate is diethyl 2-ethyl-2-phenylpropanedioate. With the CAS registry number 76-67-5, it is also named as Ethylphenylmalonic acid diethyl ester. The product's categories are Pharmaceutical Intermediates; API Intermediates; C12 to C63; Carbonyl Compounds; Esters. Besides, it is colorless or pale yellow transparent oily liquid, which should be stored in a sealed and ventilated place at room temperature. In addition, its molecular formula is C15H20O4 and molecular weight is 264.32.
The other characteristics of this product can be summarized as: (1)EINECS: 200-978-0; (2)ACD/LogP: 3.59; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.59; (5)ACD/LogD (pH 7.4): 3.59; (6)ACD/BCF (pH 5.5): 313.11; (7)ACD/BCF (pH 7.4): 313.11; (8)ACD/KOC (pH 5.5): 2128.26; (9)ACD/KOC (pH 7.4): 2128.26; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 8; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 71.35 cm3; (15)Molar Volume: 245.6 cm3; (16)Surface Tension: 36.4 dyne/cm; (17)Density: 1.076 g/cm3; (18)Flash Point: 156.1 °C; (19)Melting Point: -7 °C; (20)Enthalpy of Vaporization: 57.47 kJ/mol; (21)Boiling Point: 332 °C at 760 mmHg; (22)Vapour Pressure: 0.00015 mmHg at 25 °C.
Preparation of Diethyl ethylphenylmalonate: this chemical can be prepared by Benzyl cyanide.
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Uses of Diethyl ethylphenylmalonate: this chemical is a material used in organic synthesis. It is also used as a pharmaceutical intermediate of phenobarbital and primidone. Similarly, it can react with Isopropyl-urea to get 5-Ethyl-1-isopropyl-5-phenyl-pyrimidine-2,4,6-trione.
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This reaction needs NaOEt and Ethanol by heating for 15 hours. The yield is 35 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)C(C(=O)OCC)(c1ccccc1)CC
(2)InChI: InChI=1/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
(3)InChIKey: PKRVDBARWFJWEB-UHFFFAOYAI