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Xanthene-9-Carboxylic Acid
CAS: 82-07-5 | C14H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-07-5
Molecular Formula:
C14H10O3
Molecular Mass:
226.23 g/mol
Names and Synonyms:
Xanthene-9-Carboxylic Acid
9H-Xanthene-9-carboxylic acid
Xanthene-9-carboxylic acid
Xanthenecarboxylic acid
Xanthanoic acid
9-Carboxyxanthene
Xanthine-9-carboxylic acid
NSC 66208
RH 00001
Identifiers:
SMILES:
O=C(O)C1c2ccccc2Oc2ccccc21
InChI:
InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)
Key Properties
Melting Point
217 °C (decomp)
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 | 226.23 g/mol | CAS Common Chemistry |
| 226.231 g/mol | RDKit | |
| 226.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C=2C=CC=CC2OC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VSBFNCXKYIEYIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C (decomp) | CAS Common Chemistry |
| Name | Xanthene-9-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.0088000000000017 | RDKit |
| Molar Refractivity | 62.43680000000003 | RDKit |
