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Bergapten
CAS: 484-20-8 | C12H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
484-20-8
Molecular Formula:
C12H8O4
Molecular Mass:
216.19 g/mol
Names and Synonyms:
Bergapten
7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-
4-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one
Bergaptan
Bergapten
Bergaptene
Majudin
5-Methoxypsoralen
Heraclin
5-MOP
5-Methoxy-6,7-furanocoumarin
Psoraderm
Geralen
NSC 95437
8-Demethoxyisoimpinellin
4-Methoxy-7H-furo[3,2-g]chromen-7-one
Identifiers:
SMILES:
COc1c2ccoc2cc2oc(=O)ccc12
InChI:
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Key Properties
Melting Point
188 °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 | 216.19 g/mol | CAS Common Chemistry |
| 216.19199999999995 g/mol | RDKit | |
| 216.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bergapten | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C3OC=CC3=C(OC)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | Bergapten | 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 | 52.580000000000005 Ų | RDKit |
| LogP | 2.5478000000000005 | RDKit |
| Molar Refractivity | 58.80800000000002 | RDKit |
