Back to Search
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
Names and Synonyms:
Xanthydrol
NSC 4038
9H-Xanthen-9-ol
Xanthen-9-ol
9-Hydroxyxanthene
Xanthydrol
9-Xanthydrol
Xanthene alcohol
Identifiers:
SMILES:
OC1c2ccccc2Oc2ccccc21
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
Key Properties
Melting Point
199-200 °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 | 198.22 g/mol | CAS Common Chemistry |
| 198.221 g/mol | RDKit | |
| 198.06807956 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 |
| Molar Refractivity | 57.01980000000003 | RDKit |
