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Molecule
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
Identifiers
CAS Registry Number
3674-13-3
SMILES
CCOC(=O)C(Br)CBr
InChI Key
OENICUBCLXKLJQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Br2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3
Names and Synonyms
- Ethyl 2,3-Dibromopropanoate Systematic Name
- Propanoic acid, 2,3-dibromo-, ethyl ester Synonym
- Propionic acid, 2,3-dibromo-, ethyl ester Synonym
- Ethyl 2,3-dibromopropanoate Synonym
- Ethyl 2,3-dibromopropionate Synonym
- Ethyl α,β-dibromopropionate Synonym
- 2,3-Dibromopropanoic acid ethyl ester Synonym
- NSC 60552 Synonym
- 2,3-Dibromopropionic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.93 g/mol | CAS Common Chemistry |
| 259.92499999999995 g/mol | RDKit | |
| 259.925 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.7882 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 257.889103696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 259.93 g/mol; density = 1.790 g/mL. Edit any field — others recompute live.
