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Fraxetin
CAS: 574-84-5 | C10H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
574-84-5
Molecular Formula:
C10H8O5
Molecular Mass:
208.17 g/mol
Names and Synonyms:
Fraxetin
2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-
Coumarin, 7,8-dihydroxy-6-methoxy-
Fraxetin
7,8-Dihydroxy-6-methoxy-2H-1-benzopyran-2-one
7,8-Dihydroxy-6-methoxycoumarin
Fraxetol
6-Methoxy-7,8-dihydroxycoumarin
Fratexin
Identifiers:
SMILES:
COc1cc2ccc(=O)oc2c(O)c1O
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
Key Properties
Melting Point
231 °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 | 208.17 g/mol | CAS Common Chemistry |
| 208.16899999999998 g/mol | RDKit | |
| 208.037173356 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 |
| LogP | 1.2127999999999997 | RDKit |
| Molar Refractivity | 52.365600000000015 | RDKit |
