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Molecule
Xanthydrol
CAS: 90-46-0 · C13H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90-46-0
- Molecular Formula
- C13H10O2
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
90-46-0
SMILES
OC1c2ccccc2Oc2ccccc21
InChI Key
JFRMYMMIJXLMBB-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H
Names and Synonyms
- Xanthydrol Synonym
- NSC 4038 Synonym
- 9H-Xanthen-9-ol Synonym
- Xanthen-9-ol Synonym
- 9-Hydroxyxanthene Synonym
- Xanthydrol Synonym
- 9-Xanthydrol Synonym
- Xanthene alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.221 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthydrol | CAS Common Chemistry |
| Canonical SMILES | OC1C=2C=CC=CC2OC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=JFRMYMMIJXLMBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C | CAS Common Chemistry |
| Name | Xanthydrol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.8740000000000014 | RDKit |
| 2.874 | RDKit | |
| Molar Refractivity | 57.01980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 198.06807956 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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O2.
