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Molecule
Isoscopoletin
CAS: 776-86-3 · C10H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 776-86-3
- Molecular Formula
- C10H8O4
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
776-86-3
SMILES
COc1cc2oc(=O)ccc2cc1O
InChI Key
SYTYLPHCLSSCOJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
Names and Synonyms
- Isoscopoletin Synonym
- 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy- Synonym
- Coumarin, 6-hydroxy-7-methoxy- Synonym
- Herniarin, 6-hydroxy- Synonym
- 6-Hydroxy-7-methoxy-2H-1-benzopyran-2-one Synonym
- Esculetin, 7-methyl ether Synonym
- 6-Hydroxy-7-methoxycoumarin Synonym
- Isoscopoletin Synonym
- 7-Methoxyesculetin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC=2C=C(OC)C(O)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SYTYLPHCLSSCOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | Isoscopoletin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| 55.76 Ų | chempirical lib | |
| LogP | 1.5071999999999997 | RDKit |
| 1.5072 | RDKit | |
| Molar Refractivity | 50.700800000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 192.042258736 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
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20
0 ppm
| 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 = 192.17 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4.
