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8-Methoxypsoralen
CAS: 298-81-7 | C12H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-81-7
Molecular Formula:
C12H8O4
Molecular Mass:
216.19 g/mol
Names and Synonyms:
8-Methoxypsoralen
7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-
5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, δ-lactone
9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one
8-MOP
Ammoidin
Meladinin
Meloxine
Methoxa-Dome
Methoxsalen
8-Methoxy[furano-3′,2′:6,7-coumarin]
8-Methoxypsoralen
Oxsoralen
Xanthotoxin
8-Methoxypsoralene
Xanthotoxine
Meladoxen
Meladinine
Oxypsoralen
8-MP
New-Meladinin
Puvalen
8-Methoxy-6,7-furanocoumarin
Puvamet
Geroxalen
Uvadex
Oxsoralen-Ultra
Oxsoralen Lotion
Ammodin
NSC 45923
Deltapsoralen
Methoxsalene
Vitpso
5-Demethoxyisoimpinellin
Identifiers:
SMILES:
COc1c2occc2cc2ccc(=O)oc12
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
Key Properties
Melting Point
148 °C
CAS Common Chemistry
Density
1.54 g/cm³
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 | 216.19 g/mol | CAS Common Chemistry |
| 216.19199999999995 g/mol | RDKit | |
| 216.042258736 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.80800000000002 | RDKit |
