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Molecule
Methyl 3-Chloro-3-Oxopropanoate
CAS: 37517-81-0 · C4H5ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37517-81-0
- Molecular Formula
- C4H5ClO3
- Molecular Mass
- 136.53 g/mol
Identifiers
CAS Registry Number
37517-81-0
SMILES
COC(=O)CC(=O)Cl
InChI Key
UTBCRHAMJFMIIR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3
Names and Synonyms
- Methyl 3-Chloro-3-Oxopropanoate Common Name
- Propanoic acid, 3-chloro-3-oxo-, methyl ester Synonym
- Methyl malonyl chloride Synonym
- (Methoxycarbonyl)acetyl chloride Synonym
- Methyl (chlorocarbonyl)acetate Synonym
- (Carbomethoxy)acetyl chloride Synonym
- Methyl (chloroformyl)acetate Synonym
- Malonic acid monomethyl ester chloride Synonym
- Malonic acid chloride monomethyl ester Synonym
- 2-Methoxycarbonylacetyl chloride Synonym
- Methyl 3-chloro-3-oxopropanoate Synonym
- Methyl 2-(chloroformyl)acetate Synonym
- Methyl 3-chloro-3-oxopropionate Synonym
- 3-Chloro-3-oxopropanoic acid methyl ester Synonym
- Methyl 2-(chlorocarbonyl)acetate Synonym
- Chlorocarbonylacetic acid methyl ester Synonym
- 3-Methoxy-3-oxopropanoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.53 g/mol | CAS Common Chemistry |
| 136.534 g/mol | RDKit | |
| 136.531 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTBCRHAMJFMIIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-chloro-3-oxopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.31489999999999996 | RDKit |
| 0.3149 | RDKit | |
| Molar Refractivity | 27.49299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 135.9927217 g/mol | RDKit |
| Boiling Point | 63-64 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 136.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO3.
