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Molecule
4-Bromophenetole
CAS: 588-96-5 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-96-5
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
588-96-5
SMILES
CCOc1ccc(Br)cc1
InChI Key
WVUYYXUATWMVIT-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
Names and Synonyms
- 4-Bromophenetole Systematic Name
- Benzene, 1-bromo-4-ethoxy- Synonym
- Phenetole, p-bromo- Synonym
- 1-Bromo-4-ethoxybenzene Synonym
- p-Bromophenetole Synonym
- p-Bromophenol ethyl ether Synonym
- p-Ethoxybromobenzene Synonym
- p-Ethoxyphenyl bromide Synonym
- 4-Bromophenetole Synonym
- p-Bromoethoxybenzene Synonym
- 4-Ethoxyphenyl bromide Synonym
- Ethyl 4-bromophenyl ether Synonym
- 4-Bromoethoxybenzene Synonym
- 4-Bromophenyl ethyl ether Synonym
- 4-Ethoxybromobenzene Synonym
- NSC 8053 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 | |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVUYYXUATWMVIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4 °C | CAS Common Chemistry |
| Name | 4-Bromophenetole | 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 201.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
