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Molecule
Methyl 4-Chloroacetoacetate
CAS: 32807-28-6 · C5H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32807-28-6
- Molecular Formula
- C5H7ClO3
- Molecular Mass
- 150.56 g/mol
Identifiers
CAS Registry Number
32807-28-6
SMILES
COC(=O)CC(=O)CCl
InChI Key
HFLMYYLFSNEOOT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
Names and Synonyms
- Methyl 4-Chloroacetoacetate Common Name
- Butanoic acid, 4-chloro-3-oxo-, methyl ester Synonym
- Acetoacetic acid, 4-chloro-, methyl ester Synonym
- γ-Chloroacetoacetic acid methyl ester Synonym
- Methyl γ-chloroacetoacetate Synonym
- Methyl 4-chloroacetoacetate Synonym
- Methyl ω-chloroacetoacetate Synonym
- Methyl 3-oxo-4-chlorobutanoate Synonym
- Methyl 4-chloro-3-oxobutyrate Synonym
- Methyl 4-chloro-3-oxobutanoate Synonym
- 4-Chloro-3-oxobutanoic acid methyl ester Synonym
- 4-Chloro-3-oxo-butyric acid methyl ester Synonym
- 4-Chloroacetoacetic acid methyl ester Synonym
- Methyl (chloroacetyl)acetate 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 | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3048 g/cm3 @ 40 °C | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.35739999999999994 | RDKit |
| 0.3574 | RDKit | |
| Molar Refractivity | 32.35999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 150.008371764 g/mol | RDKit |
| Boiling Point | 96-97 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 150.56 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO3.
