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Xanthene
CAS: 92-83-1 | C13H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-83-1
Molecular Formula:
C13H10O
Molecular Mass:
182.22 g/mol
Names and Synonyms:
Xanthene
9H-Xanthene
Xanthene
10H-9-Oxaanthracene
9-Oxa-9,10-dihydroanthracene
NSC 46931
Identifiers:
SMILES:
c1ccc2c(c1)Cc1ccccc1O2
InChI:
InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
Key Properties
Boiling Point
311 °C
CAS Common Chemistry
Melting Point
100.5 °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 | 182.22 g/mol | CAS Common Chemistry |
| 182.22199999999998 g/mol | RDKit | |
| 182.07316494 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 |
| Molar Refractivity | 55.76400000000003 | RDKit |
