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| CAS No.: | 454-31-9 |
|---|---|
| Name: | Ethyl difluoroacetate |
| Article Data: | 46 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H6F2O2 |
| Molecular Weight: | 124.087 |
| Synonyms: | Aceticacid, difluoro-, ethyl ester (6CI,7CI,8CI,9CI);2,2-Difluoroacetic acid ethylester;Difluoroacetic acid ethyl ester;Ethyl 2,2-difluoroacetate;Ethyl difluoroacetic; |
| EINECS: | 207-223-4 |
| Density: | 1.135 g/cm3 |
| Boiling Point: | 76 °C at 760 mmHg |
| Flash Point: | 1.1 °C |
| Solubility: | Slightly soluble in water |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 C,  F,  T,  Xi
|
| Risk Codes: | 34-10 |
| Safety: | 45-36/37/39-26-16-27 |
| Transport Information: | UN 1992 |
| PSA: | 26.30000 |
| LogP: | 0.81460 |
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| Conditions | Yield |
|---|---|
| With 1,3-dimethyl-2-phenyl-2,3-dihydro-1H-7-methylbenzo-[d]imidazole; [Zr(2,6-bis(5-methyl-3-phenyl-1H-pyrrol-2-yl)pyridine)2] In benzene-d6 for 2.5h; Catalytic behavior; UV-irradiation; Inert atmosphere; Schlenk technique; | 98% |
| With 1,2,3-trimethoxybenzene; (3,5-dimethyl-2-(2-pyridyl)pyrrolide)3ZrCl; 1,3-dimethyl-2-phenyl-2,3-dihydro-1H-7-methylbenzo-[d]imidazole In benzene-d6 at 33℃; for 0.5h; Time; Irradiation; Glovebox; | 85% |
| With N,N,N,N,-tetramethylethylenediamine In dimethylsulfoxide-d6 at 20℃; for 15h; Irradiation; | 41% |
| Stage #1: Ethyl bromodifluoroacetate With zinc In tetrahydrofuran at 20 - 50℃; for 1h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 0℃; Product distribution / selectivity; | ~ 90 %Chromat. |
| With hydrogen; nickel; triethylamine In ethanol at 80℃; under 3750.38 - 7500.75 Torr; |
| Conditions | Yield |
|---|---|
| With N,N-dimethyl acetamide for 4h; Product distribution / selectivity; Inert atmosphere; Sealed tube; Cooling with ice; | 96% |
| With sodium carbonate at 5 - 20℃; for 1h; Product distribution / selectivity; Inert atmosphere; | 77% |
| at 20℃; for 0.5h; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 0 - 70℃; for 2h; Temperature; | 93.98% |
- 36589-84-1
1,1-diethoxy-2,2-difluoro-ethane
- 454-31-9
ethyl difluoroacetate
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; vanadia at 5℃; for 5h; | 89.9% |
| Conditions | Yield |
|---|---|
| With sulfuric acid In water at 54 - 56℃; for 1h; | 87% |
| Stage #1: Ethyl 1,1,2,2-tetrafluoroethyl ether With sulfuric acid; hydrogen fluoride In ethanol; water at -20 - 50℃; for 24h; Autoclave; Stage #2: With sodium hydrogencarbonate at 20℃; under 760.051 Torr; for 1h; Reagent/catalyst; | 86% |
| With nitric acid | |
| With sulfuric acid | |
| With water; fluorinated γ-alumina at 180℃; for 0.0202778h; Product distribution / selectivity; Inert atmosphere; Gas phase; |
| Conditions | Yield |
|---|---|
| With sulfuric acid; silica gel at 50℃; for 24h; Time; Autoclave; | 86% |
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; hydrogen; triethylamine In ethanol at 30℃; under 750.075 - 3000.3 Torr; | 75% |
| With zinc In N,N-dimethyl-formamide at 70℃; Yield given; |
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ethyl 2,2-difluoro-2-iodoacetate
A
- 454-31-9
ethyl difluoroacetate
B
- 127224-10-6
Ethyl 2,2-Difluoro-4-iodononanoate
| Conditions | Yield |
|---|---|
| With hydroquinone; nickel dichloride; zinc In tetrahydrofuran; water 1) RT, 15 min, 2) RT, 20 min; | A 70% B 17% |
- 383-62-0
ethyl 2-chloro-2,2-difluoroacetate
A
- 381-73-7
Difluoroacetic acid
B
- 454-31-9
ethyl difluoroacetate
C
- 76-04-0
2-chloro-2,2-difluoroacetic acid
| Conditions | Yield |
|---|---|
| With ethanol; zinc for 1 - 3h; Product distribution / selectivity; Heating / reflux; | A 9.7% B 61.6% C 0.4% |
| Conditions | Yield |
|---|---|
| With sulfuric acid In water at 10 - 120℃; for 14h; | 57% |
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Chemistry
IUPAC Name: Ethyl 2,2-difluoroacetate
Following is the structure of Aceticacid, 2,2-difluoro-, ethyl ester (CAS NO.454-31-9):
Molecular Formula: C4H6F2O2
Molecular Weight: 124.09g/mol
Mol File: 454-31-9.mol
EINECS: 207-223-4
Flash Point: 1.1 °C
Density: 1.135 g/cm3
Refractive index: 1.3465-1.3485
Surface Tension: 20.4 dyne/cm
Boiling point: 76 °C at 760 mmHg
Enthalpy of Vaporization: 31.71 kJ/mol
Vapour Pressure: 103 mmHg at 25°C
XLogP3-AA: 0.9
H-Bond Acceptor: 4
Molar Refractivity: 22.64 cm3
Molar Volume: 109.3 cm3
Appearance of Aceticacid, 2,2-difluoro-, ethyl ester (CAS NO.454-31-9): Colorless to light brown clear liquid
Product Categories of Aceticacid, 2,2-difluoro-, ethyl ester (CAS NO.454-31-9): Pharmaceutical Intermediates; Fluoro-Aliphatics ; Organic Fluorides; Fluorochemicals; Fluorinated Building Blocks; Fluorinating Reagents & Building Blocks for Fluorinated Biochemical Compounds; Synthetic Organic Chemistry; C2 to C5; Carbonyl Compounds; Esters
Canonical SMILES: CCOC(=O)C(F)F
InChI: InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
InChIKey: GZKHDVAKKLTJPO-UHFFFAOYSA-N
Safety Profile
Safety Information of Aceticacid, 2,2-difluoro-, ethyl ester (CAS NO.454-31-9):
Hazard Codes: C
,F
,T
,Xi
Risk Statements: 34-10
10: Flammable
34: Causes burns
Safety Statements: 45-36/37/39-26-16-27
16: Keep away from sources of ignition - No smoking
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27: Take off immediately all contaminated clothing
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR: 1992
Hazard Note: Flammable
HazardClass: 3
PackingGroup: III
Specification
Aceticacid, 2,2-difluoro-, ethyl ester , its CAS NO. is 454-31-9, the synonyms are Ethyl difluoroacetate ; and Acetic acid, difluoro-, ethyl ester .