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Molecule
2-(4-Chlorophenyl)-1,3-Dioxolane
CAS: 2403-54-5 · C9H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2403-54-5
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
2403-54-5
SMILES
Clc1ccc(C2OCCO2)cc1
InChI Key
NYXNQWTXUSTEGL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2
Names and Synonyms
- 2-(4-Chlorophenyl)-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 2-(4-chlorophenyl)- Synonym
- 1,3-Dioxolane, 2-(p-chlorophenyl)- Synonym
- 2-(4-Chlorophenyl)-1,3-dioxolane Synonym
- 2-(p-Chlorophenyl)-1,3-dioxolane Synonym
- p-Chlorobenzaldehyde cyclic ethylene acetal Synonym
- p-Chlorobenzaldehyde ethylene acetal Synonym
- 4-Chlorobenzaldehyde ethylene glycol acetal Synonym
- 4-Chlorobenzaldehyde ethylene acetal Synonym
- NSC 202824 Synonym
- 2-(4-Chlorophenyl)dioxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999996 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C2OCCO2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NYXNQWTXUSTEGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Chlorophenyl)-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.3853999999999997 | RDKit |
| 2.3854 | RDKit | |
| 2.18 | chempirical lib | |
| Molar Refractivity | 46.09700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 184.029107208 g/mol | RDKit |
| Boiling Point | 136-139 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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 = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
