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Molecule
2-(2-Bromoethyl)-1,3-Dioxolane
CAS: 18742-02-4 · C5H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18742-02-4
- Molecular Formula
- C5H9BrO2
- Molecular Mass
- 181.03 g/mol
Identifiers
CAS Registry Number
18742-02-4
SMILES
BrCCC1OCCO1
InChI Key
GGZQLTVZPOGLCC-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c6-2-1-5-7-3-4-8-5/h5H,1-4H2
Names and Synonyms
- 2-(2-Bromoethyl)-1,3-Dioxolane Systematic Name
- 1,3-Dioxolane, 2-(2-bromoethyl)- Synonym
- 2-(2-Bromoethyl)-1,3-dioxolane Synonym
- 1,1-(Ethylenedioxy)-3-bromopropane Synonym
- 3-Bromopropanal ethylene acetal Synonym
- 1-Bromo-3,3-(ethylenedioxy)propane Synonym
- β-Bromopropionaldehyde ethylene acetal Synonym
- 3,3-(Ethylenedioxy)propyl bromide Synonym
- 3-Bromopropionaldehyde ethylene acetal Synonym
- 1,3-Dioxolan-2-ylethyl bromide Synonym
- 2-(1,3-Dioxolan-2-yl)ethyl bromide Synonym
- 2-(2-Bromoethyl)-1,3-dioxolan Synonym
- 2-(2′-Bromoethyl)-1,3-dioxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.02899999999997 g/mol | RDKit | |
| 181.029 g/mol | RDKit | |
| Canonical SMILES | BrCCC1OCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c6-2-1-5-7-3-4-8-5/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GGZQLTVZPOGLCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Bromoethyl)-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.1442999999999999 | RDKit |
| 1.1443 | RDKit | |
| Molar Refractivity | 34.102999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 179.978591628 g/mol | RDKit |
| Boiling Point | 76-80 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO2.
