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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 Weight:
134.56199999999998 g/mol
Names and Synonyms:
3-Chloro-2,4-Pentanedione
3-Chloropentan-2,4-dione
3-Chloro-2,4-pentadione
α-Chloroacetylacetone
3-Chloro-2,4-dioxopentane
1-Acetyl-1-chloroacetone
3-Chloroacetylacetone
3-Chloro-2,4-pentanedione
2,4-Pentanedione, 3-chloro-
Identifiers:
SMILES:
CC(=O)C(Cl)C(C)=O
InChI:
InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.56199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.013457144 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7718 | RDKit |
| molecular_mass | 134.56 g/mol | Legacy Database |
| cas-boiling-point | 152 °C @ Press: 708 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)C(Cl)C(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VLRGXXKFHVJQOL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 41-44.5 °C None | Legacy Database |
| cas-name | 3-Chloro-2,4-pentanedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.00299999999999 | RDKit |
