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7,8-Dihydroxy-4-Methylcoumarin
CAS: 2107-77-9 | C10H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2107-77-9
Molecular Formula:
C10H8O4
Molecular Mass:
192.17 g/mol
Names and Synonyms:
7,8-Dihydroxy-4-Methylcoumarin
2H-1-Benzopyran-2-one, 7,8-dihydroxy-4-methyl-
Coumarin, 7,8-dihydroxy-4-methyl-
7,8-Dihydroxy-4-methyl-2H-1-benzopyran-2-one
7,8-Dihydroxy-4-methylcoumarin
4-Methyl-7,8-dihydroxycoumarin
4-Methyldaphnetin
NSC 45795
NSC 72276
7,8-Dihydroxy-4-methyl-chromen-2-one
7,8-Dihydroxy-4-methyl-2H-chromen-2-one
Identifiers:
SMILES:
Cc1cc(=O)oc2c(O)c(O)ccc12
InChI:
InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,1H3
Key Properties
Melting Point
238 °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 |
|---|
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(O)=C(O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWQBYMPNIJXFNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | 7,8-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 | 1.5126199999999996 | RDKit |
| Molar Refractivity | 50.55060000000002 | RDKit |
