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1-(2-Bromoethoxy)-2-Methoxybenzene
CAS: 4463-59-6 | C9H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4463-59-6
Molecular Formula:
C9H11BrO2
Molecular Mass:
231.09 g/mol
Names and Synonyms:
1-(2-Bromoethoxy)-2-Methoxybenzene
Benzene, 1-(2-bromoethoxy)-2-methoxy-
1-(2-Bromoethoxy)-2-methoxybenzene
2-(2-Methoxyphenoxy)ethyl bromide
2-Bromoethyl 2-methoxyphenyl ether
Identifiers:
SMILES:
COc1ccccc1OCCBr
InChI:
InChI=1S/C9H11BrO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7H2,1H3
Key Properties
Boiling Point
135-140 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
43-45 °C @ Solvent: Ethanol
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 | 231.09 g/mol | CAS Common Chemistry |
| 231.08899999999994 g/mol | RDKit | |
| 229.994241692 g/mol | RDKit | |
| Boiling Point | 135-140 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCCOC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PBRPKYRJVDJZTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-45 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-(2-Bromoethoxy)-2-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4689000000000005 | RDKit |
| Molar Refractivity | 52.28300000000003 | RDKit |
