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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 Weight:
150.561 g/mol
Names and Synonyms:
Methyl 4-Chloroacetoacetate
Methyl (chloroacetyl)acetate
4-Chloroacetoacetic acid methyl ester
4-Chloro-3-oxo-butyric acid methyl ester
4-Chloro-3-oxobutanoic acid methyl ester
Methyl 4-chloro-3-oxobutanoate
Methyl 4-chloro-3-oxobutyrate
Methyl 3-oxo-4-chlorobutanoate
Methyl ω-chloroacetoacetate
Methyl 4-chloroacetoacetate
Methyl γ-chloroacetoacetate
γ-Chloroacetoacetic acid methyl ester
Acetoacetic acid, 4-chloro-, methyl ester
Butanoic acid, 4-chloro-3-oxo-, methyl ester
Identifiers:
SMILES:
COC(=O)CC(=O)CCl
InChI:
InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.561 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.008371764 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| Physical Properties | LogP | 0.35739999999999994 | RDKit |
| molecular_mass | 150.56 g/mol | Legacy Database | |
| density | 1.30 g/cm³ | Legacy Database | |
| cas-boiling-point | 96-97 °C @ Press: 11 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OC)CC(=O)CCl | Legacy Database | |
| cas-density | 1.3048 g/cm3 @ Temp: 40 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=HFLMYYLFSNEOOT-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Methyl 4-chloroacetoacetate | Legacy Database | |
| Molar | Molar Refractivity | 32.35999999999999 | RDKit |
