Back to Search
Molecule
2,5-Diphenyl-2,5-Cyclohexadiene-1,4-Dione
CAS: 844-51-9 · C18H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 844-51-9
- Molecular Formula
- C18H12O2
- Molecular Mass
- 260.29 g/mol
Identifiers
CAS Registry Number
844-51-9
SMILES
O=C1C=C(c2ccccc2)C(=O)C=C1c1ccccc1
InChI Key
QYXHDJJYVDLECA-UHFFFAOYSA-N
InChI
InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H
Names and Synonyms
- 2,5-Diphenyl-2,5-Cyclohexadiene-1,4-Dione Systematic Name
- NSC 8725 Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,5-diphenyl- Synonym
- p-Benzoquinone, 2,5-diphenyl- Synonym
- Quinone, 2,5-diphenyl- Synonym
- 2,5-Diphenyl-2,5-cyclohexadiene-1,4-dione Synonym
- 2,5-Diphenyl-p-benzoquinone Synonym
- 2,5-Diphenyl-1,4-benzoquinone Synonym
- Stearer DPQ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.29 g/mol | CAS Common Chemistry |
| 260.292 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C(=O)C=C1C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=QYXHDJJYVDLECA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | 2,5-Diphenyl-2,5-cyclohexadiene-1,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.3054000000000014 | RDKit |
| 3.3054 | RDKit | |
| Molar Refractivity | 78.85200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 260.083729624 g/mol | RDKit |
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 = 260.29 g/mol. Edit any field — others recompute live.
