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Molecule
1-(2-Bromoethoxy)-4-Chlorobenzene
CAS: 2033-76-3 · C8H8BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2033-76-3
- Molecular Formula
- C8H8BrClO
- Molecular Mass
- 235.51 g/mol
Identifiers
CAS Registry Number
2033-76-3
SMILES
Clc1ccc(OCCBr)cc1
InChI Key
YYFLBDSMQRWARK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrClO/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
Names and Synonyms
- 1-(2-Bromoethoxy)-4-Chlorobenzene Synonym
- Benzene, 1-(2-bromoethoxy)-4-chloro- Synonym
- Phenetole, β-bromo-p-chloro- Synonym
- 1-(2-Bromoethoxy)-4-chlorobenzene Synonym
- β-Bromo-p-chlorophenetole Synonym
- 2-(p-Chlorophenoxy)ethyl bromide Synonym
- 4-Chlorophenoxyethyl bromide Synonym
- 1-Bromo-2-(4-chlorophenoxy)ethane Synonym
- 2-(4-Chlorophenoxy)ethyl bromide Synonym
- 4-(2-Bromoethoxy)-1-chlorobenzene Synonym
- NSC 404198 Synonym
- 2-Bromoethyl 4-chlorophenyl ether Synonym
- 4-Chlorophenyl 2-bromoethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.51 g/mol | CAS Common Chemistry |
| 235.50799999999998 g/mol | RDKit | |
| 235.508 g/mol | RDKit | |
| 235.505 g/mol | chempirical lib | |
| 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 |
| 3.1137 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 50.74100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 233.944704656 g/mol | RDKit |
| Boiling Point | 165-168 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
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 = 235.51 g/mol. Edit any field — others recompute live.
