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2-(2-Bromoethyl)-1,3-Dioxane
CAS: 33884-43-4 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33884-43-4
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
2-(2-Bromoethyl)-1,3-Dioxane
1,3-Dioxane, 2-(2-bromoethyl)-
m-Dioxane, 2-(2-bromoethyl)-
2-(2-Bromoethyl)-1,3-dioxane
2-(β-Bromoethyl)-1,3-dioxane
3,3-(Trimethylenedioxy)propyl bromide
2-(1,3-Dioxan-2-yl)ethyl bromide
Identifiers:
SMILES:
BrCCC1OCCCO1
InChI:
InChI=1S/C6H11BrO2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2
Key Properties
Boiling Point
68-70 °C @ Press: 3 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 | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999995 g/mol | RDKit | |
| 193.994241692 g/mol | RDKit | |
| Boiling Point | 68-70 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCCC1OCCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WMDHQEHPOVOEOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Bromoethyl)-1,3-dioxane | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.5344 | RDKit |
| Molar Refractivity | 38.72000000000001 | RDKit |
