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(1Z)-1-Bromo-2-Ethoxyethene
CAS: 23521-49-5 | C4H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23521-49-5
Molecular Formula:
C4H7BrO
Molecular Mass:
151.00 g/mol
Names and Synonyms:
(1Z)-1-Bromo-2-Ethoxyethene
Ethene, 1-bromo-2-ethoxy-, (1Z)-
Ether, 2-bromovinyl ethyl, (Z)-
Ethene, 1-bromo-2-ethoxy-, (Z)-
(1Z)-1-Bromo-2-ethoxyethene
(Z)-1-Bromo-2-ethoxyethylene
cis-1-Bromo-2-ethoxyethylene
cis-1-Bromo-2-ethoxyethene
(Z)-1-Bromo-2-ethoxyethene
(Z)-2-Ethoxy-1-bromoethene
(Z)-1-Bromo-2-ethoxyethene
(Z)-2-Bromo-1-ethoxyethene
Identifiers:
SMILES:
CCO/C=CBr
InChI:
InChI=1S/C4H7BrO/c1-2-6-4-3-5/h3-4H,2H2,1H3/b4-3-
Key Properties
Boiling Point
134-137 °C
CAS Common Chemistry
Density
1.43 g/cm³
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 | 151.00 g/mol | CAS Common Chemistry |
| 151.003 g/mol | RDKit | |
| 149.968026944 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.4302 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 134-137 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=COCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO/c1-2-6-4-3-5/h3-4H,2H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=BCFCTTHZFYZOHT-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | (1Z)-1-Bromo-2-ethoxyethene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.889 | RDKit |
| Molar Refractivity | 29.692999999999987 | RDKit |
