Back to Search
Molecule
Diphenadione
CAS: 82-66-6 · C23H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82-66-6
- Molecular Formula
- C23H16O3
- Molecular Mass
- 340.38 g/mol
Identifiers
CAS Registry Number
82-66-6
SMILES
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChI Key
JYGLAHSAISAEAL-UHFFFAOYSA-N
InChI
InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
Names and Synonyms
- Diphenadione Synonym
- 1H-Indene-1,3(2H)-dione, 2-(2,2-diphenylacetyl)- Synonym
- 1,3-Indandione, 2-(diphenylacetyl)- Synonym
- 1H-Indene-1,3(2H)-dione, 2-(diphenylacetyl)- Synonym
- 2-(2,2-Diphenylacetyl)-1H-indene-1,3(2H)-dione Synonym
- U 1363 Synonym
- Didandin Synonym
- Dipaxin Synonym
- Diphacin Synonym
- Diphacinone Synonym
- Diphenacin Synonym
- Diphenadione Synonym
- 2-(Diphenylacetyl)indan-1,3-dione Synonym
- Ratindan 1 Synonym
- Diphenadion Synonym
- Didion Synonym
- Oragulant Synonym
- Solvan Synonym
- Ratindan Synonym
- Diphacinon Synonym
- NSC 9138 Synonym
- Pestoff ferret paste Synonym
- NCI 9138 Synonym
- Diphenylacetylindandione Synonym
- 2-(Diphenylacetyl)-1H-indene-1,3(2H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.38 g/mol | CAS Common Chemistry |
| 340.37800000000004 g/mol | RDKit | |
| 340.378 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenadione | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C1C(=O)C(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H | CAS Common Chemistry |
| InChI Key | InChIKey=JYGLAHSAISAEAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-145 °C | CAS Common Chemistry |
| Name | Diphacinone | CAS Common Chemistry |
| Diphenadione | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 4.083000000000003 | RDKit |
| 4.083 | RDKit | |
| Molar Refractivity | 98.32700000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.087 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 340.109944372 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 = 340.38 g/mol. Edit any field — others recompute live.
