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CAS No.: | 114435-02-8 |
---|---|
Name: | 4-Fluoro-1,3-dioxolan-2-one |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C3H3FO3 |
Molecular Weight: | 106.053 |
Synonyms: | Fluoroethylene carbonate; |
EINECS: | 483-360-5 |
Density: | 1.41 g/cm3 |
Melting Point: | 18-23℃ |
Boiling Point: | 249.5 °C at 760 mmHg |
Flash Point: | 101.7 °C |
Solubility: | Slightly miscible with water. |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/38-43-48/22 |
Safety: | 26-36/37 |
PSA: | 35.53000 |
LogP: | 0.44880 |
[1,3]-dioxolan-2-one
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With N-fluorobis(benzenesulfon)imide at 120℃; for 0.5h; Reagent/catalyst; Sealed tube; | 98.2% |
With fluorine at 5℃; Electrolysis; | 94% |
With fluorine at 50℃; | 70% |
4-chloro-1,3-dioxolan-2-one
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With potassium fluoride; 5,11,17,23,29,35-hexakis(tert-butyl)-37,38,39,40,41-hexakis(hydroxy)calix[6]arene; carbonic acid dimethyl ester at 60℃; for 1.5h; Reagent/catalyst; Temperature; | 95.6% |
With triethylamine tris(hydrogen fluoride); triethylamine In ethyl acetate at 80℃; for 1h; Product distribution / selectivity; | 70% |
[1,3]-dioxolan-2-one
C
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With fluorine at 45 - 55℃; under 73.5576 Torr; Product distribution / selectivity; | A n/a B n/a C 78.4% D n/a |
With fluorine at 23.9 - 31.2℃; under 15.0015 Torr; Inert atmosphere; |
4-(p-chlorophenylthio)-1,3-dioxolan-2-one
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With triethylamine pentahydrogen fluoride salt In dichloromethane at 20℃; Electrolysis; Pt electrodes; | 75% |
4-(p-chlorophenylthio)-1,3-dioxolan-2-one
A
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With tetraethylammonium fluoride In 1,2-dimethoxyethane at 20℃; Electrolysis; Pt electrodes; | A 20 % Spectr. B 70% |
With tetraethylammonium fluoride In 1,2-dimethoxyethane at 20℃; Product distribution; Further Variations:; Reagents; Solvents; Fluorination; Electrolysis; | A 20 % Spectr. B 80 % Spectr. |
4-(p-bromophenylthio)-1,3-dioxolan-2-one
A
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With tetraethylammonium fluoride In 1,2-dimethoxyethane at 20℃; Electrolysis; Pt electrodes; | A 4 % Spectr. B 66% |
A
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With tetraethylammonium fluoride In 1,2-dimethoxyethane at 20℃; Electrolysis; Pt electrodes; | A 28 % Spectr. B 44% |
With tetraethylammonium fluoride In dichloromethane at 20℃; Product distribution; Further Variations:; Reagents; Solvents; Fluorination; Electrolysis; | A 29 % Spectr. B 16 % Spectr. |
With triethylamine pentahydrogen fluoride salt In dichloromethane at 20℃; Electrolysis; Pt electrodes; | A 67 % Spectr. B n/a |
4-(p-tolylthio)-1,3-dioxolan-2-one
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With triethylamine pentahydrogen fluoride salt In dichloromethane at 20℃; Electrolysis; Pt electrodes; | 40 % Spectr. |
4-(p-tolylthio)-1,3-dioxolan-2-one
A
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With tetraethylammonium fluoride In 1,2-dimethoxyethane at 20℃; Electrolysis; Pt electrodes; | A 23 % Spectr. B 4 % Spectr. C 5 % Spectr. D 14 % Spectr. |
4-(p-methoxyphenylthio)-1,3-dioxolan-2-one
4-fluoro-1,3-dioxolane-2-one
Conditions | Yield |
---|---|
With triethylamine pentahydrogen fluoride salt In dichloromethane at 20℃; Electrolysis; Pt electrodes; | 62 % Spectr. |
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The 1,3-Dioxolan-2-one,4-fluoro-, with the CAS registry number 114435-02-8, has the IUPAC name of 4-fluoro-1,3-dioxolan-2-one. And the molecular formula of this chemical is C3H3FO3. It is a kind of organic compound, and should be stored in the dry and cool environment.
The physical properties of 1,3-Dioxolan-2-one,4-fluoro- are as following: (1)ACD/LogP: -0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.92; (4)ACD/LogD (pH 7.4): -0.92; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.55; (8)ACD/KOC (pH 7.4): 7.55; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.384; (14)Molar Refractivity: 17.58 cm3; (15)Molar Volume: 75 cm3; (16)Polarizability: 6.96×10-24cm3; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 101.7 °C; (20)Enthalpy of Vaporization: 48.67 kJ/mol; (21)Boiling Point: 249.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0228 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OCC(F)O1
(2)InChI: InChI=1/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2
(3)InChIKey: SBLRHMKNNHXPHG-UHFFFAOYAT