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Molecule
1-(2-Bromoethoxy)-2-Methoxybenzene
CAS: 4463-59-6 · C9H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4463-59-6
- Molecular Formula
- C9H11BrO2
- Molecular Mass
- 231.09 g/mol
Identifiers
CAS Registry Number
4463-59-6
SMILES
COc1ccccc1OCCBr
InChI Key
PBRPKYRJVDJZTF-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7H2,1H3
Names and Synonyms
- 1-(2-Bromoethoxy)-2-Methoxybenzene Systematic Name
- Benzene, 1-(2-bromoethoxy)-2-methoxy- Synonym
- 1-(2-Bromoethoxy)-2-methoxybenzene Synonym
- 2-(2-Methoxyphenoxy)ethyl bromide Synonym
- 2-Bromoethyl 2-methoxyphenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.09 g/mol | CAS Common Chemistry |
| 231.08899999999994 g/mol | RDKit | |
| 231.089 g/mol | RDKit | |
| 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 |
| 2.4689 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 52.28300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 229.994241692 g/mol | RDKit |
| Boiling Point | 135-140 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 231.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BrO2.
