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Methyl 4-Chloroacetoacetate
CAS: 32807-28-6 | C5H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32807-28-6
Molecular Formula:
C5H7ClO3
Molecular Mass:
150.56 g/mol
Names and Synonyms:
Methyl 4-Chloroacetoacetate
Butanoic acid, 4-chloro-3-oxo-, methyl ester
Acetoacetic acid, 4-chloro-, methyl ester
γ-Chloroacetoacetic acid methyl ester
Methyl γ-chloroacetoacetate
Methyl 4-chloroacetoacetate
Methyl ω-chloroacetoacetate
Methyl 3-oxo-4-chlorobutanoate
Methyl 4-chloro-3-oxobutyrate
Methyl 4-chloro-3-oxobutanoate
4-Chloro-3-oxobutanoic acid methyl ester
4-Chloro-3-oxo-butyric acid methyl ester
4-Chloroacetoacetic acid methyl ester
Methyl (chloroacetyl)acetate
Identifiers:
SMILES:
COC(=O)CC(=O)CCl
InChI:
InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
Key Properties
Boiling Point
96-97 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.30 g/cm³
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 | 150.56 g/mol | CAS Common Chemistry |
| 150.561 g/mol | RDKit | |
| 150.008371764 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3048 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 96-97 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFLMYYLFSNEOOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-chloroacetoacetate | 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 |
| LogP | 0.35739999999999994 | RDKit |
| Molar Refractivity | 32.35999999999999 | RDKit |
