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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 |
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| Conditions | Yield |
|---|---|
| at 500℃; under 18751.9 - 22502.3 Torr; Temperature; Pressure; | 95.2% |
| at 220℃; | |
| at 230 - 235℃; |
- 14064-10-9
diethyl 2-chloromalonate
- 685-88-1
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% |
- 171916-50-0
2-(Diethoxy-phosphoryl)-2-fluoro-malonic acid diethyl ester
- 685-88-1
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% |
- 996-82-7
sodium diethylmalonate
A
- 685-88-1
fluoromalonic acid diethyl ester
B
- 680-65-9
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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Chemistry
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 Profile
Safety Information of Diethyl fluoromalonate (CAS NO.685-88-1):
Hazard Codes: C
,T
T
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
Specification
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) .