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2-(3-Chloropropyl)-2-(4-Fluorophenyl)-1,3-Dioxolane
CAS: 3308-94-9 | C12H14ClFO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3308-94-9
Molecular Formula:
C12H14ClFO2
Molecular Mass:
244.69 g/mol
Names and Synonyms:
2-(3-Chloropropyl)-2-(4-Fluorophenyl)-1,3-Dioxolane
1,3-Dioxolane, 2-(3-chloropropyl)-2-(4-fluorophenyl)-
1,3-Dioxolane, 2-(3-chloropropyl)-2-(p-fluorophenyl)-
2-(3-Chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane
2-(3-Chloropropyl)-2-(p-fluorophenyl)-1,3-dioxolane
4-Chloro-p-fluorobutyrophenone cyclic ethylene acetal
4-(p-Fluorophenyl)-4,4-ethylenedioxy-1-chlorobutane
4-(4-Fluorophenyl)-4,4-ethylenedioxy-1-chlorobutane
4-Chloro-1-(p-fluorophenyl)-1-butanone cyclic ethylene acetal
1-Chloro-4,4-(ethylenedioxy)-4-(4-fluorophenyl)butane
1,1-(Ethylenedioxy)-4-chloro-1-(4-fluorophenyl)butane
2-(3-Chloropropyl)-2-(p-fluorophenyl)dioxolane
4,4-(Ethylenedioxy)-4-(4-fluorophenyl)butyl chloride
1-(4-Fluorophenyl)-4-chlorobutan-1-one ethylene ketal
2-(3-Chloropropyl)-2-(4′-fluorophenyl)-1,3-dioxolane
3-p-Fluorobenzoylpropyl chloride ethylene ketal
3-Chloropropyl 4-fluorophenyl ketone ethylene ketal
4-Chloro-4′-fluorobutyrophenone cyclic ethylene ketal
2-(3-Chloropropyl)-2-(4-fluorophenyl)dioxolane
4′-Fluoro-4-chlorobutyrophenone ethylene ketal
2-(4-Fluorophenyl)-2-(3-chloropropyl)-1,3-dioxolane
4-Chloro-1,1-ethylenedioxy-1-(4-fluorophenyl)butane
Identifiers:
SMILES:
Fc1ccc(C2(CCCCl)OCCO2)cc1
InChI:
InChI=1S/C12H14ClFO2/c13-7-1-6-12(15-8-9-16-12)10-2-4-11(14)5-3-10/h2-5H,1,6-9H2
Key Properties
Boiling Point
101-103 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.69 g/mol | CAS Common Chemistry |
| 244.69299999999998 g/mol | RDKit | |
| 244.066635588 g/mol | RDKit | |
| Boiling Point | 101-103 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C=C1)C2(OCCO2)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClFO2/c13-7-1-6-12(15-8-9-16-12)10-2-4-11(14)5-3-10/h2-5H,1,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FXFDJSQOCVDXBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.0443000000000016 | RDKit |
| Molar Refractivity | 59.936000000000035 | RDKit |
