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Molecule
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
Identifiers
CAS Registry Number
484-20-8
SMILES
COc1c2ccoc2cc2oc(=O)ccc12
InChI Key
BGEBZHIAGXMEMV-UHFFFAOYSA-N
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
Names and Synonyms
- Bergapten Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy- Synonym
- 4-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Bergaptan Synonym
- Bergapten Synonym
- Bergaptene Synonym
- Majudin Synonym
- 5-Methoxypsoralen Synonym
- Heraclin Synonym
- 5-MOP Synonym
- 5-Methoxy-6,7-furanocoumarin Synonym
- Psoraderm Synonym
- Geralen Synonym
- NSC 95437 Synonym
- 8-Demethoxyisoimpinellin Synonym
- 4-Methoxy-7H-furo[3,2-g]chromen-7-one 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 | |
| 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 |
| 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 216.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8O4.
