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Bromoethyl Methyl Ether
CAS: 6482-24-2 | C3H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6482-24-2
Molecular Formula:
C3H7BrO
Molecular Weight:
138.992 g/mol
Names and Synonyms:
Bromoethyl Methyl Ether
Ethane, 1-bromo-2-methoxy-
Ether, 2-bromoethyl methyl
1-Bromo-2-methoxyethane
2-Methoxyethyl bromide
2-Bromoethyl methyl ether
Methoxyethyl bromide
β-Methoxyethyl bromide
2-Bromo-1-methoxyethane
NSC 81806
(2-Methoxy)bromoethane
2-Methoxy-1-bromoethane
Bromoethyl methyl ether
Identifiers:
SMILES:
COCCBr
InChI:
InChI=1S/C3H7BrO/c1-5-3-2-4/h2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.992 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.968026944 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0277 | RDKit |
| molecular_mass | 138.99 g/mol | Legacy Database |
| density | 1.44 g/cm³ | Legacy Database |
| cas-boiling-point | 54-55 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | BrCCOC None | Legacy Database |
| cas-density | 1.4369 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7BrO/c1-5-3-2-4/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YZUPZGFPHUVJKC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Bromoethyl methyl ether None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.66999999999999 | RDKit |
