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Methyl 2-Chloroacetoacetate
CAS: 4755-81-1 | C5H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4755-81-1
Molecular Formula:
C5H7ClO3
Molecular Mass:
150.56 g/mol
Names and Synonyms:
Methyl 2-Chloroacetoacetate
Butanoic acid, 2-chloro-3-oxo-, methyl ester
Acetoacetic acid, 2-chloro-, methyl ester
Methyl 2-chloroacetoacetate
Methyl α-chloroacetoacetate
Methyl 2-chloro-3-oxobutanoate
Methyl 2-chloro-3-oxobutyrate
2-Chloro-3-oxobutanoic acid methyl ester
2-Chloro-3-oxo-butyric acid methyl ester
2-Chloroacetoacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(Cl)C(C)=O
InChI:
InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
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 | 150.56 g/mol | CAS Common Chemistry |
| 150.561 g/mol | RDKit | |
| 150.008371764 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(Cl)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYQRIAVRKLRQKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-chloroacetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.3557999999999999 | RDKit |
| Molar Refractivity | 32.337999999999994 | RDKit |
