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Molecule
Ethyl 2-Bromopropionate
CAS: 535-11-5 · C5H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 535-11-5
- Molecular Formula
- C5H9BrO2
- Molecular Mass
- 181.03 g/mol
Identifiers
CAS Registry Number
535-11-5
SMILES
CCOC(=O)C(C)Br
InChI Key
ARFLASKVLJTEJD-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
Names and Synonyms
- Ethyl 2-Bromopropionate Synonym
- Propanoic acid, 2-bromo-, ethyl ester Synonym
- Propionic acid, 2-bromo-, ethyl ester Synonym
- Propionic acid, α-bromo-, ethyl ester Synonym
- Ethyl α-bromopropionate Synonym
- Ethyl 2-bromopropionate Synonym
- 2-Bromopropionic acid ethyl ester Synonym
- α-Bromopropionic acid ethyl ester Synonym
- Ethyl 2-bromopropanoate Synonym
- Ethyl α-bromopropanoate Synonym
- 2-Bromopropanoic acid ethyl ester Synonym
- (±)-2-Bromopropanoic acid ethyl ester Synonym
- Ethyl dl-α-bromopropionate Synonym
- Ethyl (±)-2-bromopropionate Synonym
- Ethyl DL-2-bromopropionate Synonym
- (±)-2-Bromopropionic acid ethyl ester Synonym
- (±)-Ethyl α-bromopropionate Synonym
- NSC 6753 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OCC)C(Br)C | CAS Common Chemistry |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.38226 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| InChI | InChI=1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ARFLASKVLJTEJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Ethyl 2-bromopropionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3329 | RDKit |
| Molar Refractivity | 35.022 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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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MW = 181.03 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO2.
