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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
Names and Synonyms:
5,7-Dihydroxy-4-Methylcoumarin
2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-
Coumarin, 5,7-dihydroxy-4-methyl-
5,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one
4-Methyl-5,7-dihydroxycoumarin
5,7-Dihydroxy-4-methylcoumarin
NSC 5302
5,7-Dihydroxy-4-methyl-chromen-2-one
5,7-Dihydroxy-4-methyl-2H-chromen-2-one
Identifiers:
SMILES:
Cc1cc(=O)oc2cc(O)cc(O)c12
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
Key Properties
Melting Point
282-284 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 192.17 g/mol | CAS Common Chemistry |
| 192.042258736 g/mol | RDKit | |
| 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 |
| LogP | 1.51262 | RDKit |
| Molar Refractivity | 50.55060000000002 | RDKit |
