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Molecule
Isofraxidin
CAS: 486-21-5 · C11H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 486-21-5
- Molecular Formula
- C11H10O5
- Molecular Mass
- 222.20 g/mol
Identifiers
CAS Registry Number
486-21-5
SMILES
COc1cc2ccc(=O)oc2c(OC)c1O
InChI Key
HOEVRHHMDJKUMZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
Names and Synonyms
- Isofraxidin Synonym
- 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy- Synonym
- Coumarin, 7-hydroxy-6,8-dimethoxy- Synonym
- Umbelliferone, 6,8-dimethoxy- Synonym
- 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one Synonym
- Isofraxidin Synonym
- 6,8-Dimethoxy-7-hydroxycoumarin Synonym
- Phytodolor Synonym
- NSC 324637 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.20 g/mol | CAS Common Chemistry |
| 222.19599999999997 g/mol | RDKit | |
| 222.196 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isofraxidin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOEVRHHMDJKUMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | Isofraxidin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.9 Ų | RDKit |
| 64.99 Ų | chempirical lib | |
| LogP | 1.5157999999999998 | RDKit |
| 1.5158 | RDKit | |
| Molar Refractivity | 57.25280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 222.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 222.20 g/mol. Edit any field — others recompute live.
