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Ethyl 2-Bromopropionate
CAS: 535-11-5 | C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
535-11-5
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
Ethyl 2-Bromopropionate
Propanoic acid, 2-bromo-, ethyl ester
Propionic acid, 2-bromo-, ethyl ester
Propionic acid, α-bromo-, ethyl ester
Ethyl α-bromopropionate
Ethyl 2-bromopropionate
2-Bromopropionic acid ethyl ester
α-Bromopropionic acid ethyl ester
Ethyl 2-bromopropanoate
Ethyl α-bromopropanoate
2-Bromopropanoic acid ethyl ester
(±)-2-Bromopropanoic acid ethyl ester
Ethyl dl-α-bromopropionate
Ethyl (±)-2-bromopropionate
Ethyl DL-2-bromopropionate
(±)-2-Bromopropionic acid ethyl ester
(±)-Ethyl α-bromopropionate
NSC 6753
Identifiers:
SMILES:
CCOC(=O)C(C)Br
InChI:
InChI=1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
Key Properties
Boiling Point
160 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.38 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 | 1.38 g/cm³ | CAS Common Chemistry |
| 1.38226 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)C | CAS Common Chemistry |
| 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 | RDKit |
