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4-Bromophenetole
CAS: 588-96-5 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
588-96-5
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
4-Bromophenetole
Benzene, 1-bromo-4-ethoxy-
Phenetole, p-bromo-
1-Bromo-4-ethoxybenzene
p-Bromophenetole
p-Bromophenol ethyl ether
p-Ethoxybromobenzene
p-Ethoxyphenyl bromide
4-Bromophenetole
p-Bromoethoxybenzene
4-Ethoxyphenyl bromide
Ethyl 4-bromophenyl ether
4-Bromoethoxybenzene
4-Bromophenyl ethyl ether
4-Ethoxybromobenzene
NSC 8053
Identifiers:
SMILES:
CCOc1ccc(Br)cc1
InChI:
InChI=1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
Key Properties
Boiling Point
231 °C
CAS Common Chemistry
Melting Point
4 °C
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 | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| 199.983677008 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 |
| Molar Refractivity | 45.31100000000002 | RDKit |
