Back to Search
Molecule
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
Identifiers
CAS Registry Number
4755-81-1
SMILES
COC(=O)C(Cl)C(C)=O
InChI Key
GYQRIAVRKLRQKP-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
Names and Synonyms
- Methyl 2-Chloroacetoacetate Common Name
- Butanoic acid, 2-chloro-3-oxo-, methyl ester Synonym
- Acetoacetic acid, 2-chloro-, methyl ester Synonym
- Methyl 2-chloroacetoacetate Synonym
- Methyl α-chloroacetoacetate Synonym
- Methyl 2-chloro-3-oxobutanoate Synonym
- Methyl 2-chloro-3-oxobutyrate Synonym
- 2-Chloro-3-oxobutanoic acid methyl ester Synonym
- 2-Chloro-3-oxo-butyric acid methyl ester Synonym
- 2-Chloroacetoacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.56 g/mol | CAS Common Chemistry |
| 150.561 g/mol | RDKit | |
| 150.558 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.3557999999999999 | RDKit |
| 0.3558 | RDKit | |
| Molar Refractivity | 32.337999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 150.008371764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 150.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO3.
