Back to Search
Molecule
1-Bromo-3-Ethoxybenzene
CAS: 2655-84-7 · C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2655-84-7
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
2655-84-7
SMILES
CCOc1cccc(Br)c1
InChI Key
LQBMPJSTUHWGDE-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
Names and Synonyms
- 1-Bromo-3-Ethoxybenzene Synonym
- Benzene, 1-bromo-3-ethoxy- Synonym
- Phenetole, m-bromo- Synonym
- 1-Bromo-3-ethoxybenzene Synonym
- 3-Ethoxybromobenzene Synonym
- 3-Bromophenetole Synonym
- 3-Ethoxy-1-bromobenzene Synonym
- 3-Bromobenzene ethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LQBMPJSTUHWGDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-ethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.847800000000001 | RDKit |
| 2.8478 | RDKit | |
| Molar Refractivity | 45.31100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 201.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
