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| CAS No.: | 372-31-6 |
|---|---|
| Name: | Ethyl 4,4,4-trifluoroacetoacetate |
| Article Data: | 34 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H7F3O3 |
| Molecular Weight: | 184.115 |
| Synonyms: | ethyl 4,4,4-trifluoro-3-oxo-butanoate;Ethyl trifluoroacetoacetate;Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester;Ethyl (trifluoroacetyl)acetate;Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester;4,4,4 trifluor-3-oxoethylester;ethyl-4,4,4-trifluoroaceto acetate;Ethyl 4,4,-Trifluoroacetoacetate;Ethyl 3-oxo-4,4,4-trifluoroacetoacetate;Trifluoroacetyl ethyl acetate; |
| EINECS: | 206-750-7 |
| Density: | 1.273 g/cm3 |
| Melting Point: | -39 °C |
| Boiling Point: | 129.5 °C at 760 mmHg |
| Flash Point: | 28.9 °C |
| Solubility: | 10 g/L (20 °C) in water |
| Appearance: | Clear liquid |
| Hazard Symbols: |
 Xn,  F,  C,  Xi
|
| Risk Codes: | 10-22-52/53 |
| Safety: | 61-16 |
| Transport Information: | UN 3272 3/PG 3 |
| PSA: | 43.37000 |
| LogP: | 1.07100 |
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| Conditions | Yield |
|---|---|
| With sodium hydride In diethyl ether; paraffin reflux, 2 h and r.t., 12 h; | 85% |
| Stage #1: ethyl acetate With sodium ethanolate at 0 - 5℃; for 1h; Stage #2: ethyl trifluoroacetate, at 0 - 65℃; for 25h; | 70.7% |
| With diethyl ether; sodium ethanolate |
- 867-13-0
diethoxyphosphoryl-acetic acid ethyl ester
- 400-53-3
trimethylsilyl trifluoroacetate
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
| Conditions | Yield |
|---|---|
| Stage #1: diethoxyphosphoryl-acetic acid ethyl ester With n-butyllithium In tetrahydrofuran Stage #2: trimethylsilyl trifluoroacetate In tetrahydrofuran Stage #3: With hydrogenchloride In tetrahydrofuran Further stages.; | 55% |
| With n-butyllithium 1.) THF, -78 deg C, 20 min, 2.) THF, RT, 5 h; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| With sodium hydride |
- 652-71-1
Trifluoracetyl-glyoxylsaeure-aethylester-α-hydrazon
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
| Conditions | Yield |
|---|---|
| With quinoline In ethanol |
- 2707-65-5
3-acetoxy-4,4,4-trifluoro-but-2-enoic acid ethyl ester
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In ethanol |
- 383-63-1
ethyl trifluoroacetate,
- 141-78-6
ethyl acetate
A
- 197850-97-8
Aethyl-γ,γ,γ-trifluoracetoacetat-hydrat
B
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
| Conditions | Yield |
|---|---|
| With ethanol; sulfuric acid; sodium at 90℃; for 48h; Heating; | |
| With sodium ethanolate In ethanol for 48h; Heating; |
- 129657-54-1
3-tert-Butylperoxy-4,4,4-trifluoro-3-hydroxy-butyric acid ethyl ester
A
- 75-91-2
tert.-butylhydroperoxide
B
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
| Conditions | Yield |
|---|---|
| In tetrachloromethane at 20℃; Equilibrium constant; Rate constant; |
- 64-17-5
ethanol
- 693817-83-3
2,2-Dimethyl-5-(2,2,2-trifluoro-1-hydroxy-ethylidene)-[1,3]dioxane-4,6-dione
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
| Conditions | Yield |
|---|---|
| at 70℃; for 6h; Ring cleavage; Decarboxylation; |
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Chemistry
Molecular Structure of Ethyl 4,4,4-trifluoroacetoacetate (CAS NO.372-31-6):
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IUPAC Name: Ethyl 4,4,4-trifluoro-3-oxobutanoate
Canonical SMILES: CCOC(=O)CC(=O)C(F)(F)F
InChI: InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKey: OCJKUQIPRNZDTK-UHFFFAOYSA-N
Molecular Weight: 184.11319 [g/mol]
Molecular Formula: C6H7F3O3
XLogP3: 1.4
H-Bond Donor: 0
H-Bond Acceptor: 6
EINECS: 206-750-7
Storage temp.: Flammables area
Water Solubility: 10 g/L (20 °C)
Appearance: Clear liquid
Melting Point: -39 °C
Index of Refraction: 1.362
Molar Refractivity: 32.1 cm3
Molar Volume: 144.5 cm3
Surface Tension: 25.3 dyne/cm
Density: 1.273 g/cm3
Flash Point: 28.9 °C
Enthalpy of Vaporization: 36.72 kJ/mol
Boiling Point: 129.5 °C at 760 mmHg
Vapour Pressure: 10.1 mmHg at 25 °C
Product Categories: Pharmaceutical Intermediates; Aliphatics; Esters; Organic Fluorides; Fluorochemicals; Fluorinated Building Blocks; Fluorinating Reagents & Building Blocks for Fluorinated Biochemical Compounds; Synthetic Organic Chemistry
Uses
Ethyl 4,4,4-trifluoroacetoacetate (CAS NO.372-31-6) is used as intermediate for agro chemicals and pharmaceuticals (mefloquine).
Safety Profile
Safety Information of Ethyl 4,4,4-trifluoroacetoacetate (CAS NO.372-31-6):
Hazard Codes: 
Xn
F
C,
Xi
Risk Statements: 10-22-52/53
R10:Flammable.
R22:Harmful if swallowed.
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 61-16
S16:Keep away from sources of ignition.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3272 3/PG 3
WGK Germany: 2
Hazard Note: Flammable/Corrosive
TSCA: T
HazardClass: 3
PackingGroup: III
Specification
Ethyl 4,4,4-trifluoroacetoacetate (CAS NO.372-31-6), its Synonyms are Ethyl trifluoroacetoacetate ; Ethyl (trifluoroacetyl)acetate ; Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester ; Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester .