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CAS No.: | 685-88-1 |
---|---|
Name: | Diethyl fluoromalonate |
Article Data: | 44 |
Molecular Structure: | |
Formula: | C7H11FO4 |
Molecular Weight: | 178.16 |
Synonyms: | Malonicacid, fluoro-, diethyl ester (6CI,7CI,8CI);Propanedioic acid, fluoro-, diethylester (9CI);Diethyl 2-fluoromalonate; |
EINECS: | 211-684-7 |
Density: | 1.136 g/cm3 |
Boiling Point: | 222.3 °C at 760 mmHg |
Flash Point: | 62.2 °C |
Appearance: | Clear colourless to pale yellow liquid |
Hazard Symbols: | C, T |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45-25-27 |
Transport Information: | UN 3265 8/PG 2 |
PSA: | 52.60000 |
LogP: | 0.45070 |
Conditions | Yield |
---|---|
at 500℃; under 18751.9 - 22502.3 Torr; Temperature; Pressure; | 95.2% |
at 220℃; | |
at 230 - 235℃; |
diethyl 2-chloromalonate
fluoromalonic acid diethyl ester
Conditions | Yield |
---|---|
With triethylamine tris(hydrogen fluoride); trimethylamine at 80 - 110℃; for 17h; | 94% |
With triethylamine tris(hydrogen fluoride); triethylamine at 80 - 110℃; for 17h; Heating / reflux; | 84% |
With potassium fluoride |
Conditions | Yield |
---|---|
With copper nitrate hemi(pentahydrate); fluorine In acetonitrile at 0 - 5℃; for 2h; Time; Temperature; Concentration; Green chemistry; | 94% |
With triethylamine pentahydrogen fluoride salt; iodosylbenzene In 1,2-dichloro-ethane at 70℃; for 24h; Reagent/catalyst; Concentration; | 85% |
With fluorine; copper(II) nitrate In acetonitrile at 5 - 8℃; for 4h; | 78% |
2-(Diethoxy-phosphoryl)-2-fluoro-malonic acid diethyl ester
fluoromalonic acid diethyl ester
Conditions | Yield |
---|---|
With water; silica gel In ethyl acetate at 20℃; for 16h; dephosphonylation; | 89% |
Stage #1: With magnesium chloride In toluene at 20℃; for 2h; Disproportionation; Stage #2: 2-(Diethoxy-phosphoryl)-2-fluoro-malonic acid diethyl ester With ammonium chloride In toluene at 20℃; for 6h; Disproportionation; | 86% |
Conditions | Yield |
---|---|
With hydrogen fluoride In neat (no solvent) at 0℃; for 5h; Inert atmosphere; | 84% |
Conditions | Yield |
---|---|
In acetonitrile | 78% |
Conditions | Yield |
---|---|
With 1-fluoro-2,4,6-trimethylpyridinium trifluoromethanesulfonate In tetrahydrofuran at 0℃; for 0.1h; | 73% |
With xenon difluoride; dimethylsulfide; boron trifluoride diethyl etherate In dichloromethane at -78℃; | 42% |
sodium diethylmalonate
A
fluoromalonic acid diethyl ester
B
diethyl 2,2-difluoromalonate
Conditions | Yield |
---|---|
With 1-fluoro-2,4,6-trimethylpyridinium trifluoromethanesulfonate In tetrahydrofuran at 0℃; for 0.1h; | A 73% B n/a |
With perchloryl fluoride In tetrahydrofuran at 0℃; for 0.583333h; | A 84 % Spectr. B 16 % Spectr. |
Conditions | Yield |
---|---|
With potassium ethoxide for 2h; Reflux; | 65.5% |
Conditions | Yield |
---|---|
With triethylamine Heating; var. reag.: LiOH, NaOEt; | 65% |
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Product Name: Diethyl fluoromalonate (CAS NO.685-88-1)
Molecular Formula: C7H11FO4
Molecular Weight: 178.16g/mol
Mol File: 685-88-1.mol
EINECS: 211-684-7
Boiling point: 222.3 °C at 760 mmHg
Flash Point: 62.2 °C
Density: 1.135 g/cm3
Refractive index: n20/D 1.407(lit.)
Index of Refraction: 1.401 Molar Refractivity: 38.15 cm3
Molar Volume: 156.8 cm3
Surface Tension: 29.9 dyne/cm
Enthalpy of Vaporization: 45.87 kJ/mol
Vapour Pressure: 0.103 mmHg at 25°C
XLogP3-AA: 0.9
H-Bond Donor: 0
H-Bond Acceptor: 5
Structure Descriptors of Diethyl fluoromalonate (CAS NO.685-88-1):
IUPAC Name: diethyl 2-fluoropropanedioate
Canonical SMILES: CCOC(=O)C(C(=O)OCC)F
InChI: InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey: GOWQBFVDZPZZFA-UHFFFAOYSA-N
Product Categories: Small molecule;Fluorinated Building Blocks; Fluorinating Reagents & Building Blocks for Fluorinated Biochemical Compounds; Synthetic Organic Chemistry; C6 to C7; Carbonyl Compounds; Esters
Safety Information of Diethyl fluoromalonate (CAS NO.685-88-1):
Hazard Codes: C,TT
Risk Statements: 34
R34:Causes burns.
Safety Statements: 26-36/37/39-45-25-27
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S25:Avoid contact with eyes.
S27:Take off immediately all contaminated clothing.
RIDADR: UN 3265 8/PG 2
WGK Germany: 3
RTECS: OO1670000
F: 19
Hazard Note: Corrosive
HazardClass: 8
PackingGroup: III
Diethyl fluoromalonate , its CAS NO. is 685-88-1, the synonyms are Diethyl fluoropropanedioate ; Fluoromalonic acid diethyl ester ; Malonic acid, fluoro-, diethyl ester ; Propanedioic acid, fluoro-, diethyl ester (9CI) .