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114435-02-8

Basic Information
CAS No.: 114435-02-8
Name: 1,3-Dioxolan-2-one,4-fluoro-
Article Data: 20
Cas Database
Molecular Structure:
Molecular Structure of 114435-02-8 (1,3-Dioxolan-2-one,4-fluoro-)
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.
Appearance: N/A
Hazard Symbols: Xn
Risk Codes: 22-36/38-43-48/22
Safety: 26-36/37
Transport Information: N/A
PSA: 35.53000
LogP: 0.44880
Synthetic route
96-49-1

[1,3]-dioxolan-2-one

114435-02-8

4-fluoro-1,3-dioxolane-2-one

Conditions
ConditionsYield
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%
3967-54-2

4-chloro-1,3-dioxolan-2-one

114435-02-8

4-fluoro-1,3-dioxolane-2-one

Conditions
ConditionsYield
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%
96-49-1

[1,3]-dioxolan-2-one

cis-4,5-difluoroethylene carbonate

trans-4,5-difluoro-1,3-dioxolane-2-one

C

114435-02-8

4-fluoro-1,3-dioxolane-2-one

D

4,4-difluoro-1,3-dioxolan-2-one

Conditions
ConditionsYield
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;
304881-41-2

4-(p-chlorophenylthio)-1,3-dioxolan-2-one

114435-02-8

4-fluoro-1,3-dioxolane-2-one

Conditions
ConditionsYield
With triethylamine pentahydrogen fluoride salt In dichloromethane at 20℃; Electrolysis; Pt electrodes;75%
304881-41-2

4-(p-chlorophenylthio)-1,3-dioxolan-2-one

A

114435-02-8

4-fluoro-1,3-dioxolane-2-one

B

4-fluoro-4-(p-chlorophenylthio)-1,3-dioxolan-2-one

Conditions
ConditionsYield
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.
398490-68-1

4-(p-bromophenylthio)-1,3-dioxolan-2-one

A

114435-02-8

4-fluoro-1,3-dioxolane-2-one

B

4-fluoro-4-(p-bromophenylthio)-1,3-dioxolan-2-one

Conditions
ConditionsYield
With tetraethylammonium fluoride In 1,2-dimethoxyethane at 20℃; Electrolysis; Pt electrodes;A 4 % Spectr.
B 66%

4-phenylthio-1,3-dioxolane-2-one

A

114435-02-8

4-fluoro-1,3-dioxolane-2-one

B

4-fluoro-4-phenylthio-1,3-dioxolan-2-one

Conditions
ConditionsYield
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
398490-67-0

4-(p-tolylthio)-1,3-dioxolan-2-one

114435-02-8

4-fluoro-1,3-dioxolane-2-one

Conditions
ConditionsYield
With triethylamine pentahydrogen fluoride salt In dichloromethane at 20℃; Electrolysis; Pt electrodes;40 % Spectr.
398490-67-0

4-(p-tolylthio)-1,3-dioxolan-2-one

A

114435-02-8

4-fluoro-1,3-dioxolane-2-one

B

4-fluoro-4-(p-tolylthio)-1,3-dioxolan-2-one

C

4-(p-fluoromethylphenylthio)-1,3-dioxolan-2-one

D

4-fluoro-4-(toluene-4-sulfinyl)-[1,3]dioxolan-2-one

Conditions
ConditionsYield
With tetraethylammonium fluoride In 1,2-dimethoxyethane at 20℃; Electrolysis; Pt electrodes;A 23 % Spectr.
B 4 % Spectr.
C 5 % Spectr.
D 14 % Spectr.
398490-69-2

4-(p-methoxyphenylthio)-1,3-dioxolan-2-one

114435-02-8

4-fluoro-1,3-dioxolane-2-one

Conditions
ConditionsYield
With triethylamine pentahydrogen fluoride salt In dichloromethane at 20℃; Electrolysis; Pt electrodes;62 % Spectr.
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Specification

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

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