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6-Hydroxy-4-Methylcoumarin
CAS: 2373-31-1 | C10H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2373-31-1
Molecular Formula:
C10H8O3
Molecular Mass:
176.17 g/mol
Names and Synonyms:
6-Hydroxy-4-Methylcoumarin
2H-1-Benzopyran-2-one, 6-hydroxy-4-methyl-
Coumarin, 6-hydroxy-4-methyl-
6-Hydroxy-4-methyl-2H-1-benzopyran-2-one
4-Methyl-6-hydroxycoumarin
6-Hydroxy-4-methylcoumarin
6-Hydroxy-4-methylcumarin
6-Hydroxy-4-methyl-2H-chromen-2-one
6-Hydroxy-4-methylchromen-2-one
Identifiers:
SMILES:
Cc1cc(=O)oc2ccc(O)cc12
InChI:
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3
Key Properties
Melting Point
243 °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 |
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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 | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| 176.047344116 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 |
| LogP | 1.8070199999999998 | RDKit |
| Molar Refractivity | 48.885800000000025 | RDKit |
