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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 Weight:
150.561 g/mol
Names and Synonyms:
Ethyl 2-Chloro-3-Oxopropanoate
2-Chloro-2-formylacetic acid ethyl ester
2-Chloro-3-oxopropanoic acid ethyl ester
Ethyl α-formyl-α-chloroacetate
Ethyl 2-chloro-3-oxopropanoate
Ethyl formylchloroacetate
Ethyl 2-chloro-2-formylacetate
Ethyl 2-chloro-3-oxopropionate
Ethyl chloromalonaldehydate
Malonaldehydic acid, chloro-, ethyl ester
Propanoic acid, 2-chloro-3-oxo-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(Cl)C=O
InChI:
InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.56 g/mol | Legacy Database |
| cas-boiling-point | 68-70 °C @ Press: 20 Torr | Legacy Database | |
| cas-canonical-smile | O=CC(Cl)C(=O)OCC | Legacy Database | |
| cas-inchi | InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DWXKSCKBUSAOKS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 88-90 °C @ Solvent: Benzene | Legacy Database | |
| cas-name | Ethyl 2-chloro-3-oxopropanoate | Legacy Database | |
| LogP | 0.3557999999999999 | RDKit | |
| Molecular | Molecular Weight | 150.561 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.008371764 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 32.337999999999994 | RDKit |
