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Cas Database |
| Name |
Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate |
EINECS | 1308068-626-2 |
| CAS No. | 769195-26-8 | Density | 1.331 g/cm3 |
| PSA | 43.37000 | LogP | 1.77860 |
| Solubility | N/A | Melting Point |
40-41 °C |
| Formula | C11H9F3O3 | Boiling Point | 273.265 °C at 760 mmHg |
| Molecular Weight | 246.186 | Flash Point | 115.458 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate |
Article Data | 10 |
Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate Synthetic route
- 1176895-65-0
2-(2,4,5-trifluorophenyl)acetyl chloride
- 96-32-2
bromoacetic acid methyl ester
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: bromoacetic acid methyl ester With iodine; magnesium In tetrahydrofuran at 45 - 50℃; Inert atmosphere; Stage #2: 2-(2,4,5-trifluorophenyl)acetyl chloride With copper(l) iodide In tetrahydrofuran at -20 - 5℃; Grignard Reaction; Inert atmosphere; | 91% |
- 67-56-1
methanol
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| In toluene for 3h; Heating; | 88.7% |
| at 60 - 63℃; |
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With methanol at 60 - 63℃; | 85% |
| In methanol Reflux; |
- 38330-80-2
monomethyl monopotassium malonate
- 209995-38-0
(2,4,5-trifluorophenyl)acetic acid
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile for 3.5h; Stage #2: monomethyl monopotassium malonate With triethylamine; magnesium chloride In acetonitrile at 50℃; for 8h; Stage #3: In acetonitrile at 30℃; for 26h; | 84% |
| Stage #1: monomethyl monopotassium malonate With triethylamine In acetonitrile at 30 - 50℃; for 8.3h; Stage #2: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile at 30℃; for 3.5h; | 83% |
| Stage #1: monomethyl monopotassium malonate With triethylamine; magnesium chloride In acetonitrile at 30 - 50℃; Inert atmosphere; Stage #2: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile at 30℃; for 5.5h; Inert atmosphere; | 83% |
- 209995-38-0
(2,4,5-trifluorophenyl)acetic acid
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 0 - 20℃; Stage #2: magnesium monomethyl malonate In tetrahydrofuran at 20℃; for 24h; | 77.3% |
- 38330-80-2
monomethyl monopotassium malonate
- 209995-38-0
(2,4,5-trifluorophenyl)acetic acid
A
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile for 3.5h; Stage #2: monomethyl monopotassium malonate With triethylamine; magnesium chloride In acetonitrile at 50℃; for 8h; Stage #3: In acetonitrile at 30℃; for 26h; |
- 209995-38-0
(2,4,5-trifluorophenyl)acetic acid
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 95 percent / N,N-dimethylaminopyridine; N,N-diisopropylethylamine; trimethylacetylchloride / acetonitrile / 3 h / 45 °C 2: 88.7 percent / toluene / 3 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1.1: oxalic acid / dichloromethane; N,N-dimethyl-formamide / 25 - 30 °C 1.2: -5 °C 2.1: methanol / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 25 - 30 °C 1.2: 6 h / 50 - 55 °C 2.1: 60 - 63 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: thionyl chloride / chloroform / 2 h / 0 - 30 °C 2.1: magnesium; iodine / tetrahydrofuran / 45 - 50 °C / Inert atmosphere 2.2: -20 - 5 °C / Inert atmosphere View Scheme |
- 67-56-1
methanol
- 1253055-91-2
sodium 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-(2,4,5-trifluorophenyl)ethanolate
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With methanesulfonic acid Reflux; |
- 1253056-13-1
methyl 3-hydroxy-4-(2,4,5-trifluorophenyl)butanoate
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With potassium dichromate; sulfuric acid; acetic acid at 25 - 30℃; for 24h; |
- 769195-26-8
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
- 3886-69-9
(R)-1-phenyl-ethyl-amine
| Conditions | Yield |
|---|---|
| With acetic acid In methanol Reflux; Large scale; | 98.5% |
Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate Specification
The Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate, with the CAS registry number 769195-26-8, has the molecular formula C11H9F3O3. In addition, this chemical's molecular weight is 246.18. Its systematic name is called methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate.
Physical properties of Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate: (1)ACD/LogP: 1.68; (2)ACD/LogD (pH 5.5): 1.678; (3)ACD/LogD (pH 7.4): 1.676; (4)ACD/BCF (pH 5.5): 11.092; (5)ACD/BCF (pH 7.4): 11.061; (6)ACD/KOC (pH 5.5): 194.819; (7)ACD/KOC (pH 7.4): 194.28; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.469; (11)Molar Refractivity: 51.487 cm3; (12)Molar Volume: 185.002 cm3; (13)Surface Tension: 36.393 dyne/cm; (14)Density: 1.331 g/cm3; (15)Flash Point: 115.458 °C; (16)Enthalpy of Vaporization: 51.16 kJ/mol; (17)Boiling Point: 273.265 °C at 760 mmHg; (18)Vapour Pressure: 0.006 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)CC(=O)Cc1cc(c(cc1F)F)F
(2)InChI: InChI=1/C11H9F3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4H2,1H3
(3)InChIKey: XDQLWVSUKUDAEO-UHFFFAOYAS
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