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Molecule
Psoralen
CAS: 66-97-7 · C11H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66-97-7
- Molecular Formula
- C11H6O3
- Molecular Mass
- 186.17 g/mol
Identifiers
CAS Registry Number
66-97-7
SMILES
O=c1ccc2cc3ccoc3cc2o1
InChI Key
ZCCUUQDIBDJBTK-UHFFFAOYSA-N
InChI
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
Names and Synonyms
- Psoralen Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one Synonym
- Furocoumarin Synonym
- Ficusin Synonym
- Furo[4′,5′:6,7]coumarin Synonym
- Psoralen Synonym
- Psoralene Synonym
- 2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, δ-lactone Synonym
- Furo[2′,3′:7,6]coumarin Synonym
- 6,7-Furanocoumarin Synonym
- NSC 404562 Synonym
- Prosuler Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.17 g/mol | CAS Common Chemistry |
| 186.16599999999997 g/mol | RDKit | |
| 186.166 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Psoralen | CAS Common Chemistry |
| Boiling Point | 130-140 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC=3OC=CC3C=C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | Psoralen | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.35 Ų | RDKit |
| LogP | 2.539200000000001 | RDKit |
| 2.5392 | RDKit | |
| Molar Refractivity | 52.256000000000014 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| 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 = 186.17 g/mol. Edit any field — others recompute live.
