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Molecule
(2-Bromoethoxy)Benzene
CAS: 589-10-6 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-10-6
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
589-10-6
SMILES
BrCCOc1ccccc1
InChI Key
JJFOBACUIRKUPN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- (2-Bromoethoxy)Benzene Common Name
- Benzene, (2-bromoethoxy)- Synonym
- Phenetole, β-bromo- Synonym
- (2-Bromoethoxy)benzene Synonym
- 2-Phenoxyethyl bromide Synonym
- β-Phenoxyethyl bromide Synonym
- β-Bromophenetole Synonym
- 1-Bromo-2-phenoxyethane Synonym
- 2-Bromoethyl phenyl ether Synonym
- 1-Phenoxy-2-bromoethane Synonym
- NSC 8055 Synonym
- 2-Phenoxy-1-bromoethane Synonym
- 2-(2-Bromoethoxy)benzene Synonym
- 1-(2-Bromoethoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.06300000000002 g/mol | RDKit | |
| 201.063 g/mol | RDKit | |
| 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 |
| 2.52 | chempirical lib | |
| Molar Refractivity | 45.73100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
| Boiling Point | 130-145 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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.
