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Molecule
Xanthotoxol
CAS: 2009-24-7 · C11H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2009-24-7
- Molecular Formula
- C11H6O4
- Molecular Mass
- 202.16 g/mol
Identifiers
CAS Registry Number
2009-24-7
SMILES
O=c1ccc2cc3ccoc3c(O)c2o1
InChI Key
JWVYQQGERKEAHW-UHFFFAOYSA-N
InChI
InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
Names and Synonyms
- Xanthotoxol Common Name
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy- Synonym
- Xanthotoxol Synonym
- 5-Benzofuranacrylic acid, 6,7-dihydroxy-, δ-lactone Synonym
- 9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Psoralen, 8-hydroxy- Synonym
- 2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, δ-lactone Synonym
- 8-Hydroxypsoralen Synonym
- NSC 401269 Synonym
- Xanthotol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.16 g/mol | CAS Common Chemistry |
| 202.16499999999996 g/mol | RDKit | |
| 202.165 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthotoxol | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=C(O)C=3OC=CC3C=C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H | CAS Common Chemistry |
| InChI Key | InChIKey=JWVYQQGERKEAHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Xanthotoxol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.58 Ų | RDKit |
| LogP | 2.244800000000001 | RDKit |
| 2.2448 | RDKit | |
| Molar Refractivity | 53.92080000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 202.16 g/mol. Edit any field — others recompute live.
