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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
Names and Synonyms:
Methyl 3-Chloro-3-Oxopropanoate
Propanoic acid, 3-chloro-3-oxo-, methyl ester
Methyl malonyl chloride
(Methoxycarbonyl)acetyl chloride
Methyl (chlorocarbonyl)acetate
(Carbomethoxy)acetyl chloride
Methyl (chloroformyl)acetate
Malonic acid monomethyl ester chloride
Malonic acid chloride monomethyl ester
2-Methoxycarbonylacetyl chloride
Methyl 3-chloro-3-oxopropanoate
Methyl 2-(chloroformyl)acetate
Methyl 3-chloro-3-oxopropionate
3-Chloro-3-oxopropanoic acid methyl ester
Methyl 2-(chlorocarbonyl)acetate
Chlorocarbonylacetic acid methyl ester
3-Methoxy-3-oxopropanoyl chloride
Identifiers:
SMILES:
COC(=O)CC(=O)Cl
InChI:
InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3
Key Properties
Boiling Point
63-64 °C @ Press: 10 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.53 g/mol | CAS Common Chemistry |
| 136.534 g/mol | RDKit | |
| 135.9927217 g/mol | RDKit | |
| Boiling Point | 63-64 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.31489999999999996 | RDKit |
| Molar Refractivity | 27.49299999999999 | RDKit |
