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Molecule
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
Identifiers
CAS Registry Number
3308-94-9
SMILES
Fc1ccc(C2(CCCCl)OCCO2)cc1
InChI Key
FXFDJSQOCVDXBX-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(3-Chloropropyl)-2-(4-Fluorophenyl)-1,3-Dioxolane Systematic Name
- 1,3-Dioxolane, 2-(3-chloropropyl)-2-(4-fluorophenyl)- Synonym
- 1,3-Dioxolane, 2-(3-chloropropyl)-2-(p-fluorophenyl)- Synonym
- 2-(3-Chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane Synonym
- 2-(3-Chloropropyl)-2-(p-fluorophenyl)-1,3-dioxolane Synonym
- 4-Chloro-p-fluorobutyrophenone cyclic ethylene acetal Synonym
- 4-(p-Fluorophenyl)-4,4-ethylenedioxy-1-chlorobutane Synonym
- 4-(4-Fluorophenyl)-4,4-ethylenedioxy-1-chlorobutane Synonym
- 4-Chloro-1-(p-fluorophenyl)-1-butanone cyclic ethylene acetal Synonym
- 1-Chloro-4,4-(ethylenedioxy)-4-(4-fluorophenyl)butane Synonym
- 1,1-(Ethylenedioxy)-4-chloro-1-(4-fluorophenyl)butane Synonym
- 2-(3-Chloropropyl)-2-(p-fluorophenyl)dioxolane Synonym
- 4,4-(Ethylenedioxy)-4-(4-fluorophenyl)butyl chloride Synonym
- 1-(4-Fluorophenyl)-4-chlorobutan-1-one ethylene ketal Synonym
- 2-(3-Chloropropyl)-2-(4′-fluorophenyl)-1,3-dioxolane Synonym
- 3-p-Fluorobenzoylpropyl chloride ethylene ketal Synonym
- 3-Chloropropyl 4-fluorophenyl ketone ethylene ketal Synonym
- 4-Chloro-4′-fluorobutyrophenone cyclic ethylene ketal Synonym
- 2-(3-Chloropropyl)-2-(4-fluorophenyl)dioxolane Synonym
- 4′-Fluoro-4-chlorobutyrophenone ethylene ketal Synonym
- 2-(4-Fluorophenyl)-2-(3-chloropropyl)-1,3-dioxolane Synonym
- 4-Chloro-1,1-ethylenedioxy-1-(4-fluorophenyl)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.69 g/mol | CAS Common Chemistry |
| 244.69299999999998 g/mol | RDKit | |
| 244.693 g/mol | RDKit | |
| 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 |
| 3.0443 | RDKit | |
| Molar Refractivity | 59.936000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 244.066635588 g/mol | RDKit |
| Boiling Point | 101-103 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 244.69 g/mol. Edit any field — others recompute live.
