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Molecule
Phenindione
CAS: 83-12-5 · C15H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-12-5
- Molecular Formula
- C15H10O2
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
83-12-5
SMILES
O=C1c2ccccc2C(=O)C1c1ccccc1
InChI Key
NFBAXHOPROOJAW-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
Names and Synonyms
- Phenindione Synonym
- 1H-Indene-1,3(2H)-dione, 2-phenyl- Synonym
- 1,3-Indandione, 2-phenyl- Synonym
- 2-Phenyl-1H-indene-1,3(2H)-dione Synonym
- Athrombon Synonym
- Bindan Synonym
- Danilone Synonym
- Diadilan Synonym
- Dindevan Synonym
- Dineval Synonym
- Fenhydren Synonym
- Fenilin Synonym
- Hedulin Synonym
- Indema Synonym
- Indion Synonym
- Indon Synonym
- Phenhydren Synonym
- Phenindione Synonym
- 2-Phenyl-1,3-diketohydrindene Synonym
- Phenylen Synonym
- 2-Phenyl-1,3-indandione Synonym
- Phenylindione Synonym
- PID Synonym
- Pindione Synonym
- Phenillin Synonym
- Phenylin Synonym
- 2-Phenyl-1,3-indanedione Synonym
- Danilon Synonym
- Tromazal Synonym
- Fenindion Synonym
- Emandion Synonym
- Rectadione Synonym
- Theradione Synonym
- Diophindane Synonym
- Trombol Synonym
- Emandione Synonym
- Danedion Synonym
- 2-Phenylindandione Synonym
- Hemolidione Synonym
- Cronodione Synonym
- Thrombasal Synonym
- NSC 41693 Synonym
- 2-Phenyl-2,3-dihydro-1H-indene-1,3-dione Synonym
- 2-Phenylindene-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.243 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-151 °C | CAS Common Chemistry |
| Name | Phenindione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.849400000000001 | RDKit |
| 2.8494 | RDKit | |
| Molar Refractivity | 64.28600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 222.06807956 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
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MW = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O2.
