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Phenindione
CAS: 83-12-5 | C15H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-12-5
Molecular Formula:
C15H10O2
Molecular Weight:
222.243 g/mol
Names and Synonyms:
Phenindione
1H-Indene-1,3(2H)-dione, 2-phenyl-
1,3-Indandione, 2-phenyl-
2-Phenyl-1H-indene-1,3(2H)-dione
Athrombon
Bindan
Danilone
Diadilan
Dindevan
Dineval
Fenhydren
Fenilin
Hedulin
Indema
Indion
Indon
Phenhydren
Phenindione
2-Phenyl-1,3-diketohydrindene
Phenylen
2-Phenyl-1,3-indandione
Phenylindione
PID
Pindione
Phenillin
Phenylin
2-Phenyl-1,3-indanedione
Danilon
Tromazal
Fenindion
Emandion
Rectadione
Theradione
Diophindane
Trombol
Emandione
Danedion
2-Phenylindandione
Hemolidione
Cronodione
Thrombasal
NSC 41693
2-Phenyl-2,3-dihydro-1H-indene-1,3-dione
2-Phenylindene-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)C1c1ccccc1
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 222.243 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 222.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.849400000000001 | RDKit |
| molecular_mass | 222.24 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2C(=O)C1C=3C=CC=CC3 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 149-151 °C None | Legacy Database |
| cas-name | Phenindione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 64.28600000000003 | RDKit |
