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Molecule
Xanthone
CAS: 90-47-1 · C13H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-47-1
- Molecular Formula
- C13H8O2
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
90-47-1
SMILES
O=c1c2ccccc2oc2ccccc12
InChI Key
JNELGWHKGNBSMD-UHFFFAOYSA-N
InChI
InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
Names and Synonyms
- Xanthone Synonym
- 9H-Xanthen-9-one Synonym
- Xanthen-9-one Synonym
- Benzophenone oxide Synonym
- Dibenzo-γ-pyrone Synonym
- Diphenylene ketone oxide Synonym
- Genicide Synonym
- 9-Oxoxanthene Synonym
- Xanthone Synonym
- 9H-Xanthene, 9-oxo- Synonym
- Xanthenone Synonym
- 9-Xanthone Synonym
- NSC 14978 Synonym
- Dibenzo[b,e]pyran-10-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20499999999998 g/mol | RDKit | |
| 196.205 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 |
| 2.9462 | RDKit | |
| Molar Refractivity | 59.99000000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H8O2.
