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1-(2-Bromoethoxy)-4-Chlorobenzene
CAS: 2033-76-3 | C8H8BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2033-76-3
Molecular Formula:
C8H8BrClO
Molecular Mass:
235.51 g/mol
Names and Synonyms:
1-(2-Bromoethoxy)-4-Chlorobenzene
Benzene, 1-(2-bromoethoxy)-4-chloro-
Phenetole, β-bromo-p-chloro-
1-(2-Bromoethoxy)-4-chlorobenzene
β-Bromo-p-chlorophenetole
2-(p-Chlorophenoxy)ethyl bromide
4-Chlorophenoxyethyl bromide
1-Bromo-2-(4-chlorophenoxy)ethane
2-(4-Chlorophenoxy)ethyl bromide
4-(2-Bromoethoxy)-1-chlorobenzene
NSC 404198
2-Bromoethyl 4-chlorophenyl ether
4-Chlorophenyl 2-bromoethyl ether
Identifiers:
SMILES:
Clc1ccc(OCCBr)cc1
InChI:
InChI=1S/C8H8BrClO/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
Key Properties
Boiling Point
165-168 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
40-41 °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 | 235.51 g/mol | CAS Common Chemistry |
| 235.50799999999998 g/mol | RDKit | |
| 233.944704656 g/mol | RDKit | |
| Boiling Point | 165-168 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OCCBr)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrClO/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YYFLBDSMQRWARK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-41 °C | CAS Common Chemistry |
| Name | 1-(2-Bromoethoxy)-4-chlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.1137000000000015 | RDKit |
| Molar Refractivity | 50.74100000000002 | RDKit |
