Back to Search
Ethyl 3-Bromopropionate
CAS: 539-74-2 | C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
539-74-2
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
Ethyl 3-Bromopropionate
Propanoic acid, 3-bromo-, ethyl ester
Propionic acid, 3-bromo-, ethyl ester
Ethyl 3-bromopropanoate
Ethyl β-bromopropionate
Ethyl 3-bromopropionate
3-Bromopropionic acid ethyl ester
2-Ethoxycarbonylethyl bromide
β-Bromopropionic acid ethyl ester
3-Bromopropanoic acid ethyl ester
NSC 21812
Identifiers:
SMILES:
CCOC(=O)CCBr
InChI:
InChI=1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
Key Properties
Boiling Point
179 °C
CAS Common Chemistry
Melting Point
184-186 °C @ Solvent: Water
CAS Common Chemistry
Density
1.41 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 | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| 179.978591628 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4123 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_3-bromopropionate | CAS Common Chemistry |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQTIYMRSUOADDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Ethyl 3-bromopropionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3345 | RDKit |
| Molar Refractivity | 35.044 | RDKit |
