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7-Hydroxycoumarin-3-Carboxylic Acid
CAS: 779-27-1 | C10H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
779-27-1
Molecular Formula:
C10H6O5
Molecular Mass:
206.15 g/mol
Names and Synonyms:
7-Hydroxycoumarin-3-Carboxylic Acid
2H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-2-oxo-
7-Hydroxy-2-oxo-2H-1-benzopyran-3-carboxylic acid
3-Carboxy-7-hydroxycoumarin
Umbelliferone-3-carboxylic acid
7-Hydroxycoumarin-3-carboxylic acid
3-Carboxyumbelliferone
NSC 115545
7-Hydroxycoumarin carboxylic acid
7-Hydroxycoumarinyl-3-carboxylic acid
7-Hydroxy-2-oxobenzopyran-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2ccc(O)cc2oc1=O
InChI:
InChI=1S/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13)
Key Properties
Melting Point
210-211 °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 | 206.15 g/mol | CAS Common Chemistry |
| 206.15299999999996 g/mol | RDKit | |
| 206.021523292 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC(O)=CC2OC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LKLWLDOUZJEHDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 7-Hydroxycoumarin-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.74000000000001 Ų | RDKit |
| LogP | 1.1967999999999999 | RDKit |
| Molar Refractivity | 51.10810000000001 | RDKit |
