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1-(4-Chlorophenyl)-2-Phenyl-1,2-Ethanedione
CAS: 22711-23-5 | C14H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22711-23-5
Molecular Formula:
C14H9ClO2
Molecular Mass:
244.68 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-2-Phenyl-1,2-Ethanedione
1,2-Ethanedione, 1-(4-chlorophenyl)-2-phenyl-
Benzil, 4-chloro-
Ethanedione, (4-chlorophenyl)phenyl-
1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione
4-Chlorobenzil
(p-Chlorophenyl)phenylethanedione
p-Chlorobenzil
1-(4-Chlorophenyl)-2-phenylethan-1,2-dione
Identifiers:
SMILES:
O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChI:
InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
Key Properties
Boiling Point
163-165 °C @ Press: 0.98 Torr
CAS Common Chemistry
Melting Point
73 °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 | 244.68 g/mol | CAS Common Chemistry |
| 244.67700000000002 g/mol | RDKit | |
| 244.029107208 g/mol | RDKit | |
| Boiling Point | 163-165 °C @ Press: 0.98 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(=O)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=QDCKVAZDINMMHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.4056000000000015 | RDKit |
| Molar Refractivity | 66.55500000000002 | RDKit |
