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6-Hydroxy-2H-Benzofuran-3-One
CAS: 6272-26-0 | C8H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6272-26-0
Molecular Formula:
C8H6O3
Molecular Mass:
150.13 g/mol
Names and Synonyms:
6-Hydroxy-2H-Benzofuran-3-One
3(2H)-Benzofuranone, 6-hydroxy-
6-Hydroxy-3(2H)-benzofuranone
6-Hydroxy-3-coumaranone
6-Hydroxy-2H-benzofuran-3-one
6-Hydroxy-2,3-dihydrobenzo[b]furan-3-one
NSC 37407
6-Hydroxybenzofuran-3-one
6-Hydroxy-2,3-dihydrobenzofuran-3-one
6-Hydroxy-1-benzofuran-3(2H)-one
6-Hydroxy-2,3-dihydro-1-benzofuran-3-one
Identifiers:
SMILES:
O=C1COc2cc(O)ccc21
InChI:
InChI=1S/C8H6O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,9H,4H2
Key Properties
Melting Point
245 °C (decomp)
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 | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999998 g/mol | RDKit | |
| 150.031694052 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 | RDKit |
