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Molecule
4-Hydroxycoumarin
CAS: 1076-38-6 · C9H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1076-38-6
- Molecular Formula
- C9H6O3
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
1076-38-6
SMILES
O=c1cc(O)c2ccccc2o1
InChI Key
VXIXUWQIVKSKSA-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
Names and Synonyms
- 4-Hydroxycoumarin Synonym
- 2H-1-Benzopyran-2-one, 4-hydroxy- Synonym
- Coumarin, 4-hydroxy- Synonym
- 4-Hydroxy-2H-1-benzopyran-2-one Synonym
- Benzotetronic acid Synonym
- 4-Coumarinol Synonym
- 4-Hydroxycoumarin Synonym
- 4-Hydroxy-2H-benzo[b]pyran-2-one Synonym
- NSC 11889 Synonym
- 4-Hydroxychromen-2-one Synonym
- 4-Hydroxycoumariin Synonym
- 4-Hydroxy-2H-chromen-2-one Synonym
- 4-Hydroxy-2H-benzopyran-2-one Synonym
- Naian Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999998 g/mol | RDKit | |
| 162.144 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 1.4986 | RDKit |
| Molar Refractivity | 44.148800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O3.
