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Molecule
8-Methoxypsoralen
CAS: 298-81-7 · C12H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 298-81-7
- Molecular Formula
- C12H8O4
- Molecular Mass
- 216.19 g/mol
Identifiers
CAS Registry Number
298-81-7
SMILES
COc1c2occc2cc2ccc(=O)oc12
InChI Key
QXKHYNVANLEOEG-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
Names and Synonyms
- 8-Methoxypsoralen Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy- Synonym
- 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, δ-lactone Synonym
- 9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- 8-MOP Synonym
- Ammoidin Synonym
- Meladinin Synonym
- Meloxine Synonym
- Methoxa-Dome Synonym
- Methoxsalen Synonym
- 8-Methoxy[furano-3′,2′:6,7-coumarin] Synonym
- 8-Methoxypsoralen Synonym
- Oxsoralen Synonym
- Xanthotoxin Synonym
- 8-Methoxypsoralene Synonym
- Xanthotoxine Synonym
- Meladoxen Synonym
- Meladinine Synonym
- Oxypsoralen Synonym
- 8-MP Synonym
- New-Meladinin Synonym
- Puvalen Synonym
- 8-Methoxy-6,7-furanocoumarin Synonym
- Puvamet Synonym
- Geroxalen Synonym
- Uvadex Synonym
- Oxsoralen-Ultra Synonym
- Oxsoralen Lotion Synonym
- Ammodin Synonym
- NSC 45923 Synonym
- Deltapsoralen Synonym
- Methoxsalene Synonym
- Vitpso Synonym
- 5-Demethoxyisoimpinellin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.19 g/mol | CAS Common Chemistry |
| 216.19199999999995 g/mol | RDKit | |
| 216.192 g/mol | RDKit | |
| 217.2 g/mol | chempirical lib | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.539 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | 8-Methoxypsoralen | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.58 Ų | RDKit |
| LogP | 2.5478000000000005 | RDKit |
| 2.5478 | RDKit | |
| Molar Refractivity | 58.80800000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 216.042258736 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 = 216.19 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8O4.
