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Molecule
Bergaptol
CAS: 486-60-2 · C11H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 486-60-2
- Molecular Formula
- C11H6O4
- Molecular Mass
- 202.16 g/mol
Identifiers
CAS Registry Number
486-60-2
SMILES
O=c1ccc2c(O)c3ccoc3cc2o1
InChI Key
GIJHDGJRTUSBJR-UHFFFAOYSA-N
InChI
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
Names and Synonyms
- Bergaptol Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy- Synonym
- Bergaptol Synonym
- 4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- 5-Hydroxypsoralen Synonym
- 5-Hydroxy-6,7-furanocoumarin Synonym
- 4-Hydroxybergapten Synonym
- NSC 341958 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.16 g/mol | CAS Common Chemistry |
| 202.165 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bergaptol | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C3OC=CC3=C(O)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H | CAS Common Chemistry |
| InChI Key | InChIKey=GIJHDGJRTUSBJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275-278 °C | CAS Common Chemistry |
| Name | Bergaptol | 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 | 2.2447999999999997 | RDKit |
| 2.2448 | RDKit | |
| Molar Refractivity | 53.92080000000001 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
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 = 202.16 g/mol. Edit any field — others recompute live.
