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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 Weight:
150.13299999999998 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C2=CC=C(O)C=C2OC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,9H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GBDMODVZBPFQKI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 245 °C (decomp) None | Legacy Database |
| cas-name | 6-Hydroxy-2H-benzofuran-3-one None | Legacy Database |
| LogP | 0.9673 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.93230000000001 | RDKit |
