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Xanthone
CAS: 90-47-1 | C13H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-47-1
Molecular Formula:
C13H8O2
Molecular Mass:
196.20 g/mol
Names and Synonyms:
Xanthone
9H-Xanthen-9-one
Xanthen-9-one
Benzophenone oxide
Dibenzo-γ-pyrone
Diphenylene ketone oxide
Genicide
9-Oxoxanthene
Xanthone
9H-Xanthene, 9-oxo-
Xanthenone
9-Xanthone
NSC 14978
Dibenzo[b,e]pyran-10-one
Identifiers:
SMILES:
O=c1c2ccccc2oc2ccccc12
InChI:
InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
Key Properties
Boiling Point
351 °C
CAS Common Chemistry
Melting Point
174 °C
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 | 196.20 g/mol | CAS Common Chemistry |
| 196.20499999999998 g/mol | RDKit | |
| 196.052429496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthone | CAS Common Chemistry |
| Boiling Point | 351 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2OC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JNELGWHKGNBSMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | Xanthone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.946200000000001 | RDKit |
| Molar Refractivity | 59.99000000000002 | RDKit |
