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(2-Bromoethoxy)Benzene
CAS: 589-10-6 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-10-6
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
(2-Bromoethoxy)Benzene
Benzene, (2-bromoethoxy)-
Phenetole, β-bromo-
(2-Bromoethoxy)benzene
2-Phenoxyethyl bromide
β-Phenoxyethyl bromide
β-Bromophenetole
1-Bromo-2-phenoxyethane
2-Bromoethyl phenyl ether
1-Phenoxy-2-bromoethane
NSC 8055
2-Phenoxy-1-bromoethane
2-(2-Bromoethoxy)benzene
1-(2-Bromoethoxy)benzene
Identifiers:
SMILES:
BrCCOc1ccccc1
InChI:
InChI=1S/C8H9BrO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
130-145 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
39 °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 |
| 201.06300000000002 g/mol | RDKit | |
| 199.983677008 g/mol | RDKit | |
| Boiling Point | 130-145 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JJFOBACUIRKUPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | (2-Bromoethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.4603 | RDKit |
| Molar Refractivity | 45.73100000000002 | RDKit |
