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454-31-9

Basic Information
CAS No.: 454-31-9
Name: Ethyl difluoroacetate
Article Data: 46
Molecular Structure:
Molecular Structure of 454-31-9 (Ethyl difluoroacetate)
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: CorrosiveC, FlammableF, ToxicT, IrritantXi
Risk Codes: 34-10
Safety: 45-36/37/39-26-16-27
Transport Information: UN 1992
PSA: 26.30000
LogP: 0.81460
Synthetic route
667-27-6

Ethyl bromodifluoroacetate

454-31-9

ethyl difluoroacetate

Conditions
ConditionsYield
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;
64-17-5

ethanol

2925-22-6

2,2-difluoroacetyl fluoride

454-31-9

ethyl difluoroacetate

Conditions
ConditionsYield
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;
64-17-5

ethanol

667-50-5

Difluoroacetic acid N,N-dimethylamide

454-31-9

ethyl difluoroacetate

Conditions
ConditionsYield
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
ConditionsYield
With dihydrogen peroxide; vanadia at 5℃; for 5h;89.9%
512-51-6

1,1,2,2-tetrafluoroethyl ethyl ether

454-31-9

ethyl difluoroacetate

Conditions
ConditionsYield
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;
64-17-5

ethanol

512-51-6

1,1,2,2-tetrafluoroethyl ethyl ether

454-31-9

ethyl difluoroacetate

Conditions
ConditionsYield
With sulfuric acid; silica gel at 50℃; for 24h; Time; Autoclave;86%
383-62-0

ethyl 2-chloro-2,2-difluoroacetate

454-31-9

ethyl difluoroacetate

Conditions
ConditionsYield
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;
592-76-7

1-Heptene

7648-30-8

ethyl 2,2-difluoro-2-iodoacetate

A

454-31-9

ethyl difluoroacetate

B

127224-10-6

Ethyl 2,2-Difluoro-4-iodononanoate

Conditions
ConditionsYield
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
ConditionsYield
With ethanol; zinc for 1 - 3h; Product distribution / selectivity; Heating / reflux;A 9.7%
B 61.6%
C 0.4%
64-17-5

ethanol

359-12-6

difluoroacetonitrile

454-31-9

ethyl difluoroacetate

Conditions
ConditionsYield
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: CCorrosive,FFlammable,TToxic,XiIrritant
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 .