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2(3H)-Benzofuranone
CAS: 553-86-6 | C8H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
553-86-6
Molecular Formula:
C8H6O2
Molecular Weight:
134.13399999999996 g/mol
Names and Synonyms:
2(3H)-Benzofuranone
2-Benzofuranone
NSC 227414
3H-Benzofuran-2-one
2-Coumaranone
2-Coumarone
Cumaranone
2,3-Dihydrobenzofuran-2-one
Benzo[b]furan-2(3H)-one
α-Coumaranone
o-Hydroxyphenylacetic acid γ-lactone
Benzeneacetic acid, 2-hydroxy-, γ-lactone
Isophthalide
Acetic acid, (o-hydroxyphenyl)-, γ-lactone
2(3H)-Benzofuranone
Identifiers:
SMILES:
O=C1Cc2ccccc2O1
InChI:
InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
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 | 134.13 g/mol | Legacy Database |
| cas-boiling-point | 249 °C None | Legacy Database |
| cas-canonical-smile | O=C1OC=2C=CC=CC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ACZGCWSMSTYWDQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50 °C None | Legacy Database |
| cas-name | 2(3H)-Benzofuranone None | Legacy Database |
| LogP | 1.1481 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.13399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.781000000000006 | RDKit |
