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1-(4-Chlorophenyl)-1,2-Propanedione
CAS: 10557-21-8 | C9H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10557-21-8
Molecular Formula:
C9H7ClO2
Molecular Mass:
182.61 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-1,2-Propanedione
1,2-Propanedione, 1-(4-chlorophenyl)-
1,2-Propanedione, 1-(p-chlorophenyl)-
1-(4-Chlorophenyl)-1,2-propanedione
1-(p-Chlorophenyl)-1,2-propanedione
1-(4-Chlorophenyl)-1,2-propandione
Identifiers:
SMILES:
CC(=O)C(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H7ClO2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5H,1H3
Key Properties
Boiling Point
54-59 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
22-23 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | 182.61 g/mol | CAS Common Chemistry |
| 182.606 g/mol | RDKit | |
| 182.013457144 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2700 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 54-59 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOZREFFNUJAHQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22-23 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-1,2-propanedione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.1117 | RDKit |
| Molar Refractivity | 46.46350000000002 | RDKit |
