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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
Names and Synonyms:
3-Chloro-2,4-Pentanedione
2,4-Pentanedione, 3-chloro-
3-Chloro-2,4-pentanedione
3-Chloroacetylacetone
1-Acetyl-1-chloroacetone
3-Chloro-2,4-dioxopentane
α-Chloroacetylacetone
3-Chloro-2,4-pentadione
3-Chloropentan-2,4-dione
Identifiers:
SMILES:
CC(=O)C(Cl)C(C)=O
InChI:
InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
Key Properties
Boiling Point
152 °C @ Press: 708 Torr
CAS Common Chemistry
Melting Point
41-44.5 °C
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 | 134.56 g/mol | CAS Common Chemistry |
| 134.56199999999998 g/mol | RDKit | |
| 134.013457144 g/mol | RDKit | |
| Boiling Point | 152 °C @ Press: 708 Torr | CAS Common Chemistry |
| 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 | RDKit |
