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Molecule
6-Hydroxy-2H-Benzofuran-3-One
CAS: 6272-26-0 · C8H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6272-26-0
- Molecular Formula
- C8H6O3
- Molecular Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
6272-26-0
SMILES
O=C1COc2cc(O)ccc21
InChI Key
GBDMODVZBPFQKI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,9H,4H2
Names and Synonyms
- 6-Hydroxy-2H-Benzofuran-3-One Synonym
- 3(2H)-Benzofuranone, 6-hydroxy- Synonym
- 6-Hydroxy-3(2H)-benzofuranone Synonym
- 6-Hydroxy-3-coumaranone Synonym
- 6-Hydroxy-2H-benzofuran-3-one Synonym
- 6-Hydroxy-2,3-dihydrobenzo[b]furan-3-one Synonym
- NSC 37407 Synonym
- 6-Hydroxybenzofuran-3-one Synonym
- 6-Hydroxy-2,3-dihydrobenzofuran-3-one Synonym
- 6-Hydroxy-1-benzofuran-3(2H)-one Synonym
- 6-Hydroxy-2,3-dihydro-1-benzofuran-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999998 g/mol | RDKit | |
| 150.133 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,9H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GBDMODVZBPFQKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | 6-Hydroxy-2H-benzofuran-3-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.9673 | RDKit |
| Molar Refractivity | 37.93230000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 150.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 150.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O3.
