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Molecule
3-Chloro-2,4-Pentanedione
CAS: 1694-29-7 · C5H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1694-29-7
- Molecular Formula
- C5H7ClO2
- Molecular Mass
- 134.56 g/mol
Identifiers
CAS Registry Number
1694-29-7
SMILES
CC(=O)C(Cl)C(C)=O
InChI Key
VLRGXXKFHVJQOL-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
Names and Synonyms
- 3-Chloro-2,4-Pentanedione Systematic Name
- 2,4-Pentanedione, 3-chloro- Synonym
- 3-Chloro-2,4-pentanedione Synonym
- 3-Chloroacetylacetone Synonym
- 1-Acetyl-1-chloroacetone Synonym
- 3-Chloro-2,4-dioxopentane Synonym
- α-Chloroacetylacetone Synonym
- 3-Chloro-2,4-pentadione Synonym
- 3-Chloropentan-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.56 g/mol | CAS Common Chemistry |
| 134.56199999999998 g/mol | RDKit | |
| 134.562 g/mol | RDKit | |
| 134.559 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)C(Cl)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLRGXXKFHVJQOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-44.5 °C | CAS Common Chemistry |
| Name | 3-Chloro-2,4-pentanedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.7718 | RDKit |
| Molar Refractivity | 31.00299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 134.013457144 g/mol | RDKit |
| Boiling Point | 152 °C @ 708 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 134.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO2.
