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Molecule
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
Identifiers
CAS Registry Number
539-74-2
SMILES
CCOC(=O)CCBr
InChI Key
FQTIYMRSUOADDK-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
Names and Synonyms
- Ethyl 3-Bromopropionate Synonym
- Propanoic acid, 3-bromo-, ethyl ester Synonym
- Propionic acid, 3-bromo-, ethyl ester Synonym
- Ethyl 3-bromopropanoate Synonym
- Ethyl β-bromopropionate Synonym
- Ethyl 3-bromopropionate Synonym
- 3-Bromopropionic acid ethyl ester Synonym
- 2-Ethoxycarbonylethyl bromide Synonym
- β-Bromopropionic acid ethyl ester Synonym
- 3-Bromopropanoic acid ethyl ester Synonym
- NSC 21812 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4123 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 179.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 181.03 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO2.
