Back to Search
Molecule
Ethyl 2-Chloro-3-Oxopropanoate
CAS: 33142-21-1 · C5H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33142-21-1
- Molecular Formula
- C5H7ClO3
- Molecular Mass
- 150.56 g/mol
Identifiers
CAS Registry Number
33142-21-1
SMILES
CCOC(=O)C(Cl)C=O
InChI Key
DWXKSCKBUSAOKS-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3
Names and Synonyms
- Ethyl 2-Chloro-3-Oxopropanoate Common Name
- Propanoic acid, 2-chloro-3-oxo-, ethyl ester Synonym
- Malonaldehydic acid, chloro-, ethyl ester Synonym
- Ethyl chloromalonaldehydate Synonym
- Ethyl 2-chloro-3-oxopropionate Synonym
- Ethyl 2-chloro-2-formylacetate Synonym
- Ethyl formylchloroacetate Synonym
- Ethyl 2-chloro-3-oxopropanoate Synonym
- Ethyl α-formyl-α-chloroacetate Synonym
- 2-Chloro-3-oxopropanoic acid ethyl ester Synonym
- 2-Chloro-2-formylacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.56 g/mol | CAS Common Chemistry |
| 150.561 g/mol | RDKit | |
| 150.558 g/mol | chempirical lib | |
| Canonical SMILES | O=CC(Cl)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWXKSCKBUSAOKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-90 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Ethyl 2-chloro-3-oxopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.3557999999999999 | RDKit |
| 0.3558 | RDKit | |
| Molar Refractivity | 32.337999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 150.008371764 g/mol | RDKit |
| Boiling Point | 68-70 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 150.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO3.
