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Molecule
9-Phenylxanthen-9-Ol
CAS: 596-38-3 · C19H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 596-38-3
- Molecular Formula
- C19H14O2
- Molecular Mass
- 274.32 g/mol
Identifiers
CAS Registry Number
596-38-3
SMILES
OC1(c2ccccc2)c2ccccc2Oc2ccccc21
InChI Key
CVZUPKFPOSRRSK-UHFFFAOYSA-N
InChI
InChI=1S/C19H14O2/c20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13,20H
Names and Synonyms
- 9-Phenylxanthen-9-Ol Synonym
- 9H-Xanthen-9-ol, 9-phenyl- Synonym
- Xanthen-9-ol, 9-phenyl- Synonym
- 9-Phenyl-9H-xanthen-9-ol Synonym
- 9-Phenylxanthen-9-ol Synonym
- 9-Hydroxy-9-phenylxanthene Synonym
- NSC 16331 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.32 g/mol | CAS Common Chemistry |
| 274.319 g/mol | RDKit | |
| Canonical SMILES | OC1(C=2C=CC=CC2)C=3C=CC=CC3OC=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14O2/c20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13,20H | CAS Common Chemistry |
| InChI Key | InChIKey=CVZUPKFPOSRRSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | 9-Phenylxanthen-9-ol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 4.076500000000003 | RDKit |
| 4.0765 | RDKit | |
| Molar Refractivity | 81.50080000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 274.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 274.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H14O2.
