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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
Names and Synonyms:
Psoralen
7H-Furo[3,2-g][1]benzopyran-7-one
Furocoumarin
Ficusin
Furo[4′,5′:6,7]coumarin
Psoralen
Psoralene
2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, δ-lactone
Furo[2′,3′:7,6]coumarin
6,7-Furanocoumarin
NSC 404562
Prosuler
Identifiers:
SMILES:
O=c1ccc2cc3ccoc3cc2o1
InChI:
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
Key Properties
Boiling Point
130-140 °C
CAS Common Chemistry
Melting Point
163-164 °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 | 186.17 g/mol | CAS Common Chemistry |
| 186.16599999999997 g/mol | RDKit | |
| 186.031694052 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 |
| Molar Refractivity | 52.256000000000014 | RDKit |
