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Molecule
Fraxetin
CAS: 574-84-5 · C10H8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 574-84-5
- Molecular Formula
- C10H8O5
- Molecular Mass
- 208.17 g/mol
Identifiers
CAS Registry Number
574-84-5
SMILES
COc1cc2ccc(=O)oc2c(O)c1O
InChI Key
HAVWRBANWNTOJX-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
Names and Synonyms
- Fraxetin Common Name
- 2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy- Synonym
- Coumarin, 7,8-dihydroxy-6-methoxy- Synonym
- Fraxetin Synonym
- 7,8-Dihydroxy-6-methoxy-2H-1-benzopyran-2-one Synonym
- 7,8-Dihydroxy-6-methoxycoumarin Synonym
- Fraxetol Synonym
- 6-Methoxy-7,8-dihydroxycoumarin Synonym
- Fratexin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.17 g/mol | CAS Common Chemistry |
| 208.16899999999998 g/mol | RDKit | |
| 208.169 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fraxetin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C(O)=C(O)C(OC)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HAVWRBANWNTOJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231 °C | CAS Common Chemistry |
| Name | Fraxetin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.9 Ų | RDKit |
| 75.99 Ų | chempirical lib | |
| LogP | 1.2127999999999997 | RDKit |
| 1.2128 | RDKit | |
| Molar Refractivity | 52.365600000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 208.037173356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 208.17 g/mol. Edit any field — others recompute live.
