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Molecule
Xanthene
CAS: 92-83-1 · C13H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-83-1
- Molecular Formula
- C13H10O
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
92-83-1
SMILES
c1ccc2c(c1)Cc1ccccc1O2
InChI Key
GJCOSYZMQJWQCA-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
Names and Synonyms
- Xanthene Synonym
- 9H-Xanthene Synonym
- Xanthene Synonym
- 10H-9-Oxaanthracene Synonym
- 9-Oxa-9,10-dihydroanthracene Synonym
- NSC 46931 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.22199999999998 g/mol | RDKit | |
| 182.222 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthene | CAS Common Chemistry |
| Boiling Point | 311 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2CC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GJCOSYZMQJWQCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100.5 °C | CAS Common Chemistry |
| Name | Xanthene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.3831000000000016 | RDKit |
| 3.3831 | RDKit | |
| Molar Refractivity | 55.76400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 182.07316494 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 = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O.
