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4-Hydroxycoumarin
CAS: 1076-38-6 | C9H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1076-38-6
Molecular Formula:
C9H6O3
Molecular Mass:
162.14 g/mol
Names and Synonyms:
4-Hydroxycoumarin
2H-1-Benzopyran-2-one, 4-hydroxy-
Coumarin, 4-hydroxy-
4-Hydroxy-2H-1-benzopyran-2-one
Benzotetronic acid
4-Coumarinol
4-Hydroxycoumarin
4-Hydroxy-2H-benzo[b]pyran-2-one
NSC 11889
4-Hydroxychromen-2-one
4-Hydroxycoumariin
4-Hydroxy-2H-chromen-2-one
4-Hydroxy-2H-benzopyran-2-one
Naian
Identifiers:
SMILES:
O=c1cc(O)c2ccccc2o1
InChI:
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
Key Properties
Melting Point
206 °C @ Solvent: Water
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 | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999998 g/mol | RDKit | |
| 162.031694052 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxycoumarin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=VXIXUWQIVKSKSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Hydroxycoumarin | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4986 | RDKit |
| Molar Refractivity | 44.148800000000016 | RDKit |
