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Molecule
5,7-Dihydroxy-4-Methylcoumarin
CAS: 2107-76-8 · C10H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2107-76-8
- Molecular Formula
- C10H8O4
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
2107-76-8
SMILES
Cc1cc(=O)oc2cc(O)cc(O)c12
InChI Key
QNVWGEJMXOQQPM-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3
Names and Synonyms
- 5,7-Dihydroxy-4-Methylcoumarin Synonym
- 2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl- Synonym
- Coumarin, 5,7-dihydroxy-4-methyl- Synonym
- 5,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 4-Methyl-5,7-dihydroxycoumarin Synonym
- 5,7-Dihydroxy-4-methylcoumarin Synonym
- NSC 5302 Synonym
- 5,7-Dihydroxy-4-methyl-chromen-2-one Synonym
- 5,7-Dihydroxy-4-methyl-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C=C(O)C2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNVWGEJMXOQQPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282-284 °C | CAS Common Chemistry |
| Name | 5,7-Dihydroxy-4-methylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 1.51262 | RDKit |
| 1.5126 | RDKit | |
| Molar Refractivity | 50.55060000000002 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...
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200 ppm
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4.
