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CAS No.: | 112811-68-4 |
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Name: | 3-OXO-3-(2,4,5-TRIFLUORO-3-METHOXY-PHENYL)-PROPIONIC ACID ETHYL ESTER |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C12H11 F3 O4 |
Molecular Weight: | 276.212 |
Synonyms: | Ethyl2,4,5-trifluoro-3-methoxybenzoylacetate; Ethyl2-(2,4,5-trifluoro-3-methoxybenzoyl)acetate; Ethyl2-(3-methoxy-2,4,5-trifluorobenzoyl)acetate; Ethyl 3-methoxy-2,4,5-trifluoro-b-oxobenzenepropanoate |
Density: | 1.311±0.06 g/cm3(Predicted) |
Melting Point: | 59-60 °C |
Boiling Point: | 317.7±37.0 °C(Predicted) |
PSA: | 52.60000 |
LogP: | 2.24840 |
diethyl 3-methoxy-2,4,5-trifluorobenzoylmalonate
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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With water; toluene-4-sulfonic acid for 16h; Heating / reflux; | 89% |
With hydrogenchloride; water | |
With toluene-4-sulfonic acid In water for 3h; Reflux; | 17.3 g |
With toluene-4-sulfonic acid In water for 9h; |
hydrogen ethyl malonate
2,4,5-trifluoro-3-methoxybenzoyl chloride
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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With [2,2]bipyridinyl; n-butyllithium 1.) THF, hexane, from -20 deg C to -5 deg C, 2.) THF, hexane, -30 deg C, 2 h; Yield given. Multistep reaction; | |
Stage #1: 2,4,5-trifluoro-3-methoxybenzoyl chloride With n-butyllithium In tetrahydrofuran; hexane at -78℃; Stage #2: hydrogen ethyl malonate In tetrahydrofuran; hexane; dichloromethane at -78 - 10℃; | |
Stage #1: hydrogen ethyl malonate With n-butyllithium In tetrahydrofuran at -50 - 0℃; Stage #2: 2,4,5-trifluoro-3-methoxybenzoyl chloride In tetrahydrofuran at -50 - 20℃; Stage #3: With hydrogenchloride In tetrahydrofuran; water |
2,4,5-trifluoro-3-methoxybenzoyl chloride
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Stage #1: diethylmalonate potassium salt With triethylamine; magnesium chloride In acetonitrile at 20 - 25℃; Stage #2: 2,4,5-trifluoro-3-methoxybenzoyl chloride With triethylamine In acetonitrile at 20℃; for 18h; |
3-methoxy-2,4,5-trifluorobenzoic acid
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Multi-step reaction with 2 steps 1.1: oxalyl chloride; DMF / CH2Cl2 / 20 °C 2.1: n-BuLi / hexane; tetrahydrofuran / -78 °C 2.2: hexane; tetrahydrofuran; CH2Cl2 / -78 - 10 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: (COCl)2; DMF / CH2Cl2 2.1: MgCl2; Et3N / acetonitrile / 20 - 25 °C 2.2: Et3N / acetonitrile / 18 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: oxalyl chloride, DMF / CH2Cl2 / 18 h / Ambient temperature 2: 1.) n-BuLi, 2,2'-bipyridyl / 1.) THF, hexane, from -20 deg C to -5 deg C, 2.) THF, hexane, -30 deg C, 2 h View Scheme |
methyl 3-methoxy-2,4,5-trifluorobenzoate
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Multi-step reaction with 3 steps 1.1: aq. NaOH / methanol 2.1: (COCl)2; DMF / CH2Cl2 3.1: MgCl2; Et3N / acetonitrile / 20 - 25 °C 3.2: Et3N / acetonitrile / 18 h / 20 °C View Scheme | |
Multi-step reaction with 3 steps 1: 61 percent / 1.0 N aq. NaOH / methanol / 3 h / Ambient temperature 2: oxalyl chloride, DMF / CH2Cl2 / 18 h / Ambient temperature 3: 1.) n-BuLi, 2,2'-bipyridyl / 1.) THF, hexane, from -20 deg C to -5 deg C, 2.) THF, hexane, -30 deg C, 2 h View Scheme |
2,4,5-trifluoro-3-methoxybenzoyl chloride
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Multi-step reaction with 2 steps 1: triethylamine; magnesium chloride / ethyl acetate 2: hydrogenchloride; water View Scheme | |
Multi-step reaction with 2 steps 1.1: magnesium; tetrachloromethane / ethanol / 2.5 h / Reflux 1.2: 2 h 2.1: toluene-4-sulfonic acid / water / 3 h / Reflux View Scheme | |
Multi-step reaction with 2 steps 1: magnesium ethylate / toluene 2: toluene-4-sulfonic acid / water / 9 h View Scheme |
ethyl potassium malonate
2,4,5-trifluoro-3-methoxybenzoyl chloride
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Stage #1: ethyl potassium malonate With magnesium chloride In ethyl acetate at 20℃; for 0.5h; Inert atmosphere; Stage #2: With triethylamine In ethyl acetate at 20℃; for 0.5h; Inert atmosphere; Stage #3: 2,4,5-trifluoro-3-methoxybenzoyl chloride In ethyl acetate for 2h; Inert atmosphere; Reflux; | 21.3 g |
With triethylamine |
2,4,5-trifluoro-3-methoxy-benzamide
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Multi-step reaction with 4 steps 1: sulfuric acid / 3.5 h / 100 °C 2: thionyl chloride / 3 h 3: magnesium ethylate / toluene 4: toluene-4-sulfonic acid / water / 9 h View Scheme |
3-methoxy-2,4,5-trifluorobenzonitrile
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Multi-step reaction with 5 steps 1: sulfuric acid; water / 1 h / 110 °C 2: sulfuric acid / 3.5 h / 100 °C 3: thionyl chloride / 3 h 4: magnesium ethylate / toluene 5: toluene-4-sulfonic acid / water / 9 h View Scheme |
1-bromo-2,4,5-trifluoro-3-methoxybenzene
ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate
Conditions | Yield |
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Multi-step reaction with 6 steps 1: 1-methyl-pyrrolidin-2-one / 4.5 h / 140 - 150 °C 2: sulfuric acid; water / 1 h / 110 °C 3: sulfuric acid / 3.5 h / 100 °C 4: thionyl chloride / 3 h 5: magnesium ethylate / toluene 6: toluene-4-sulfonic acid / water / 9 h View Scheme |