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Molecule
1-(2-Bromoethoxy)-2-Ethoxybenzene
CAS: 3259-03-8 · C10H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3259-03-8
- Molecular Formula
- C10H13BrO2
- Molecular Mass
- 245.12 g/mol
Identifiers
CAS Registry Number
3259-03-8
SMILES
CCOc1ccccc1OCCBr
InChI Key
IOYHGBZPUZBUTJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BrO2/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6H,2,7-8H2,1H3
Names and Synonyms
- 1-(2-Bromoethoxy)-2-Ethoxybenzene Systematic Name
- Benzene, 1-(2-bromoethoxy)-2-ethoxy- Synonym
- 1-(2-Bromoethoxy)-2-ethoxybenzene Synonym
- 2-(o-Ethoxyphenoxy)ethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.12 g/mol | CAS Common Chemistry |
| 245.11599999999993 g/mol | RDKit | |
| 245.116 g/mol | RDKit | |
| Canonical SMILES | BrCCOC=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrO2/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6H,2,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOYHGBZPUZBUTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Bromoethoxy)-2-ethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.859000000000001 | RDKit |
| 2.859 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 56.90000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 244.009891756 g/mol | RDKit |
| Boiling Point | 142-145 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 245.12 g/mol. Edit any field — others recompute live.
