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2-Bromoethyl Ethyl Ether
CAS: 592-55-2 | C4H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-55-2
Molecular Formula:
C4H9BrO
Molecular Weight:
153.019 g/mol
Names and Synonyms:
2-Bromoethyl Ethyl Ether
Ethane, 1-bromo-2-ethoxy-
Ether, 2-bromoethyl ethyl
1-Bromo-2-ethoxyethane
2-Bromoethyl ethyl ether
2-Ethoxyethyl bromide
1-Ethoxy-2-bromoethane
1-Bromo-2-ethoxyethylene
2-Bromoethoxyethane
5-Bromo-3-oxapentane
1-Bromo-3-oxapentane
NSC 8026
Identifiers:
SMILES:
CCOCCBr
InChI:
InChI=1S/C4H9BrO/c1-2-6-4-3-5/h2-4H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.02 g/mol | Legacy Database |
| density | 1.39 g/cm³ | Legacy Database | |
| cas-boiling-point | 127.5 °C | Legacy Database | |
| cas-canonical-smile | BrCCOCC | Legacy Database | |
| cas-density | 1.394 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H9BrO/c1-2-6-4-3-5/h2-4H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=MMYKTRPLXXWLBC-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Bromoethyl ethyl ether | Legacy Database | |
| LogP | 1.4178 | RDKit | |
| Molecular | Molecular Weight | 153.019 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.983677008 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Molar | Molar Refractivity | 30.28699999999999 | RDKit |
