Back to Search
Molecule
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
Identifiers
CAS Registry Number
22711-23-5
SMILES
O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChI Key
QDCKVAZDINMMHO-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(4-Chlorophenyl)-2-Phenyl-1,2-Ethanedione Systematic Name
- 1,2-Ethanedione, 1-(4-chlorophenyl)-2-phenyl- Synonym
- Benzil, 4-chloro- Synonym
- Ethanedione, (4-chlorophenyl)phenyl- Synonym
- 1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione Synonym
- 4-Chlorobenzil Synonym
- (p-Chlorophenyl)phenylethanedione Synonym
- p-Chlorobenzil Synonym
- 1-(4-Chlorophenyl)-2-phenylethan-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.68 g/mol | CAS Common Chemistry |
| 244.67700000000002 g/mol | RDKit | |
| 244.677 g/mol | RDKit | |
| 244.674 g/mol | chempirical lib | |
| 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 |
| 3.4056 | RDKit | |
| Molar Refractivity | 66.55500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.029107208 g/mol | RDKit |
| Boiling Point | 163-165 °C @ 0.98 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 244.68 g/mol. Edit any field — others recompute live.
