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Molecule
Xanthene-9-Carboxylic Acid
CAS: 82-07-5 · C14H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82-07-5
- Molecular Formula
- C14H10O3
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
82-07-5
SMILES
O=C(O)C1c2ccccc2Oc2ccccc21
InChI Key
VSBFNCXKYIEYIS-UHFFFAOYSA-N
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)
Names and Synonyms
- Xanthene-9-Carboxylic Acid Synonym
- 9H-Xanthene-9-carboxylic acid Synonym
- Xanthene-9-carboxylic acid Synonym
- Xanthenecarboxylic acid Synonym
- Xanthanoic acid Synonym
- 9-Carboxyxanthene Synonym
- Xanthine-9-carboxylic acid Synonym
- NSC 66208 Synonym
- RH 00001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.231 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 |
| 3.0088 | RDKit | |
| Molar Refractivity | 62.43680000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 226.06299418 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 = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O3.
