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Molecule
6-Hydroxy-4-Methylcoumarin
CAS: 2373-31-1 · C10H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2373-31-1
- Molecular Formula
- C10H8O3
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
2373-31-1
SMILES
Cc1cc(=O)oc2ccc(O)cc12
InChI Key
IRUHWRSITUYICV-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3
Names and Synonyms
- 6-Hydroxy-4-Methylcoumarin Systematic Name
- 2H-1-Benzopyran-2-one, 6-hydroxy-4-methyl- Synonym
- Coumarin, 6-hydroxy-4-methyl- Synonym
- 6-Hydroxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 4-Methyl-6-hydroxycoumarin Synonym
- 6-Hydroxy-4-methylcoumarin Synonym
- 6-Hydroxy-4-methylcumarin Synonym
- 6-Hydroxy-4-methyl-2H-chromen-2-one Synonym
- 6-Hydroxy-4-methylchromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC(O)=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRUHWRSITUYICV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C | CAS Common Chemistry |
| Name | 6-Hydroxy-4-methylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 1.8070199999999998 | RDKit |
| 1.807 | RDKit | |
| Molar Refractivity | 48.885800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 176.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3.
