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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
Names and Synonyms:
Xanthotoxol
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-
Xanthotoxol
5-Benzofuranacrylic acid, 6,7-dihydroxy-, δ-lactone
9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one
Psoralen, 8-hydroxy-
2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, δ-lactone
8-Hydroxypsoralen
NSC 401269
Xanthotol
Identifiers:
SMILES:
O=c1ccc2cc3ccoc3c(O)c2o1
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
Key Properties
Melting Point
145 °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 | 202.16 g/mol | CAS Common Chemistry |
| 202.16499999999996 g/mol | RDKit | |
| 202.026608672 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 |
| Molar Refractivity | 53.92080000000002 | RDKit |
