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Ethyl 2,3-Dibromopropanoate
CAS: 3674-13-3 | C5H8Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3674-13-3
Molecular Formula:
C5H8Br2O2
Molecular Mass:
259.93 g/mol
Names and Synonyms:
Ethyl 2,3-Dibromopropanoate
Propanoic acid, 2,3-dibromo-, ethyl ester
Propionic acid, 2,3-dibromo-, ethyl ester
Ethyl 2,3-dibromopropanoate
Ethyl 2,3-dibromopropionate
Ethyl α,β-dibromopropionate
2,3-Dibromopropanoic acid ethyl ester
NSC 60552
2,3-Dibromopropionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(Br)CBr
InChI:
InChI=1S/C5H8Br2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3
Key Properties
Boiling Point
214.5 °C
CAS Common Chemistry
Density
1.79 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 | 259.93 g/mol | CAS Common Chemistry |
| 259.92499999999995 g/mol | RDKit | |
| 257.889103696 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.7882 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 214.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Br2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OENICUBCLXKLJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,3-dibromopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.7079 | RDKit |
| Molar Refractivity | 43.14200000000002 | RDKit |
