Back to Search
6-Bromo-1,4-Benzodioxane
CAS: 52287-51-1 | C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52287-51-1
Molecular Formula:
C8H7BrO2
Molecular Mass:
215.05 g/mol
Names and Synonyms:
6-Bromo-1,4-Benzodioxane
1,4-Benzodioxin, 6-bromo-2,3-dihydro-
6-Bromo-2,3-dihydro-1,4-benzodioxin
6-Bromo-1,4-benzodioxan
6-Bromo-1,4-benzodioxane
3,4-Ethylenedioxybromobenzene
4-Bromo-1,2-ethylenedioxybenzene
6-Bromo-2,3-dihydrobenzo[b][1,4]dioxine
Identifiers:
SMILES:
Brc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2
Key Properties
Boiling Point
153-154 °C @ Press: 23 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 | 215.05 g/mol | CAS Common Chemistry |
| 215.04599999999994 g/mol | RDKit | |
| 213.962941564 g/mol | RDKit | |
| Boiling Point | 153-154 °C @ Press: 23 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C2OCCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFCURAJBHDNUNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1,4-benzodioxane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.2203 | RDKit |
| Molar Refractivity | 45.13200000000002 | RDKit |
