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2-(Bromomethyl)-1,4-Benzodioxane
CAS: 2164-34-3 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2164-34-3
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
2-(Bromomethyl)-1,4-Benzodioxane
1,4-Benzodioxin, 2-(bromomethyl)-2,3-dihydro-
1,4-Benzodioxan, 2-(bromomethyl)-
2-(Bromomethyl)-2,3-dihydro-1,4-benzodioxin
2-Bromomethyl-1,4-benzodioxan
2-(Bromomethyl)-1,4-benzodioxane
2-Bromomethyl-2,3-dihydro-1,4-benzodioxin
NSC 106871
2-Bromomethyl-2,3-dihydrobenzo[1,4]dioxine
2-(Bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl bromide
Identifiers:
SMILES:
BrCC1COc2ccccc2O1
InChI:
InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2
Key Properties
Boiling Point
126-127 °C @ Press: 0.9 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
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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 |
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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 | 229.07 g/mol | CAS Common Chemistry |
| 229.073 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Boiling Point | 126-127 °C @ Press: 0.9 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC1OC=2C=CC=CC2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QYLFKNVZIFTCIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1,4-benzodioxane | 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 | 2.2213000000000003 | RDKit |
| Molar Refractivity | 50.14700000000003 | RDKit |
