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Phenanthrenequinone
CAS: 84-11-7 | C14H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-11-7
Molecular Formula:
C14H8O2
Molecular Mass:
208.22 g/mol
Names and Synonyms:
Phenanthrenequinone
9,10-Phenanthrenedione
Phenanthrenequinone
Phenanthraquinone
9,10-Phenanthraquinone
9,10-Phenanthrenequinone
NSC 10446
NSC 7389
Identifiers:
SMILES:
O=C1C(=O)c2ccccc2-c2ccccc21
InChI:
InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
Key Properties
Boiling Point
360 °C (approx)
CAS Common Chemistry
Melting Point
206-207 °C
CAS Common Chemistry
Density
1.41 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.21599999999998 g/mol | RDKit | |
| 208.052429496 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.405 g/cm3 @ Temp: -6.7 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenanthrenequinone | CAS Common Chemistry |
| Boiling Point | 360 °C (approx) | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YYVYAPXYZVYDHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | 9,10-Phenanthrenedione | CAS Common Chemistry |
| Phenanthrenequinone | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.7326000000000006 | RDKit |
| Molar Refractivity | 60.53900000000003 | RDKit |
