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Ethyl 3-Chloro-3-Oxopropanoate
CAS: 36239-09-5 | C5H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36239-09-5
Molecular Formula:
C5H7ClO3
Molecular Weight:
150.56099999999998 g/mol
Names and Synonyms:
Ethyl 3-Chloro-3-Oxopropanoate
Malonic acid chloride ethyl ester
Malonic chloride ethyl ester
Malonic ethyl ester chloride
2-(Ethoxycarbonyl)acetyl chloride
Ethyl malonyl chloride
Ethyl malonoyl chloride
Ethyl (chlorocarbonyl)acetate
Carbethoxyacetyl chloride
(Ethoxycarbonyl)acetyl chloride
Malonic acid monoethyl ester chloride
Ethyl (chloroformyl)acetate
Carbethoxyethanoyl chloride
(Chloroformyl)acetic acid ethyl ester
Ethyl 3-chloro-3-oxopropanoate
Acetic acid, (chloroformyl)-, ethyl ester
Propanoic acid, 3-chloro-3-oxo-, ethyl ester
3-Ethoxy-3-oxopropanoyl chloride
(Chlorocarbonyl)acetic acid ethyl ester
Carboethoxyacetyl chloride
3-Chloro-3-oxopropanoic acid ethyl ester
Ethyl 3-oxo-3-chloropropanoate
Malonic acid chloride monoethyl ester
Ethoxymalonyl chloride
Ethyl 3-chloro-3-oxopropionate
Monoethyl malonyl chloride
Malonic acid ethyl ester chloride
Identifiers:
SMILES:
CCOC(=O)CC(=O)Cl
InChI:
InChI=1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 150.56099999999998 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 |
| Physical Properties | LogP | 0.7050000000000001 | RDKit |
| molecular_mass | 150.56 g/mol | Legacy Database | |
| cas-boiling-point | 60 °C @ Press: 7 Torr | Legacy Database | |
| cas-canonical-smile | O=C(Cl)CC(=O)OCC | Legacy Database | |
| cas-inchi | InChI=1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=KWFADUNOPOSMIJ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Ethyl 3-chloro-3-oxopropanoate | Legacy Database | |
| Molar | Molar Refractivity | 32.10999999999999 | RDKit |
