Back to Search
Isofraxidin
CAS: 486-21-5 | C11H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
486-21-5
Molecular Formula:
C11H10O5
Molecular Mass:
222.20 g/mol
Names and Synonyms:
Isofraxidin
2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-
Coumarin, 7-hydroxy-6,8-dimethoxy-
Umbelliferone, 6,8-dimethoxy-
7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one
Isofraxidin
6,8-Dimethoxy-7-hydroxycoumarin
Phytodolor
NSC 324637
Identifiers:
SMILES:
COc1cc2ccc(=O)oc2c(OC)c1O
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
Key Properties
Melting Point
148-149 °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 | 222.20 g/mol | CAS Common Chemistry |
| 222.19599999999997 g/mol | RDKit | |
| 222.05282342 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 |
| LogP | 1.5157999999999998 | RDKit |
| Molar Refractivity | 57.25280000000002 | RDKit |
