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Molecule
Ethyl 3-Chloro-3-Oxopropanoate
CAS: 36239-09-5 · C5H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36239-09-5
- Molecular Formula
- C5H7ClO3
- Molecular Mass
- 150.56 g/mol
Identifiers
CAS Registry Number
36239-09-5
SMILES
CCOC(=O)CC(=O)Cl
InChI Key
KWFADUNOPOSMIJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3
Names and Synonyms
- Ethyl 3-Chloro-3-Oxopropanoate Common Name
- Propanoic acid, 3-chloro-3-oxo-, ethyl ester Synonym
- Acetic acid, (chloroformyl)-, ethyl ester Synonym
- Ethyl 3-chloro-3-oxopropanoate Synonym
- (Chloroformyl)acetic acid ethyl ester Synonym
- Carbethoxyethanoyl chloride Synonym
- Ethyl (chloroformyl)acetate Synonym
- Malonic acid monoethyl ester chloride Synonym
- (Ethoxycarbonyl)acetyl chloride Synonym
- Carbethoxyacetyl chloride Synonym
- Ethyl (chlorocarbonyl)acetate Synonym
- Ethyl malonoyl chloride Synonym
- Ethyl malonyl chloride Synonym
- 2-(Ethoxycarbonyl)acetyl chloride Synonym
- Malonic ethyl ester chloride Synonym
- Malonic chloride ethyl ester Synonym
- Malonic acid chloride ethyl ester Synonym
- Malonic acid ethyl ester chloride Synonym
- Monoethyl malonyl chloride Synonym
- Ethyl 3-chloro-3-oxopropionate Synonym
- Ethoxymalonyl chloride Synonym
- Malonic acid chloride monoethyl ester Synonym
- Ethyl 3-oxo-3-chloropropanoate Synonym
- 3-Chloro-3-oxopropanoic acid ethyl ester Synonym
- Carboethoxyacetyl chloride Synonym
- (Chlorocarbonyl)acetic acid ethyl ester Synonym
- 3-Ethoxy-3-oxopropanoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.56 g/mol | CAS Common Chemistry |
| 150.56099999999998 g/mol | RDKit | |
| 150.561 g/mol | RDKit | |
| 150.558 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWFADUNOPOSMIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-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 | 0.7050000000000001 | RDKit |
| 0.705 | RDKit | |
| Molar Refractivity | 32.10999999999999 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 | 60 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 150.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO3.
