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1,2-Benzisoxazol-3(2H)-One
CAS: 21725-69-9 | C7H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21725-69-9
Molecular Formula:
C7H5NO2
Molecular Weight:
135.12199999999996 g/mol
Names and Synonyms:
1,2-Benzisoxazol-3(2H)-One
1,2-Benzisoxazol-3(2H)-one
1,2-Benzisoxazol-3-ol
1,2-Benzisoxazolin-3-one
3-Hydroxybenzisoxazole
Benzo[d]isoxazol-3-one
3-Hydroxy-1,2-benzisoxazole
Benzo[d]isoxazol-3-ol
NSC 683715
1,2-Benzisoxazoline-3-one
1,2-Benzoxazol-3-one
2,3-Dihydro-1,2-benzoxazol-3-one
1,2-Benzoxazol-3-ol
Identifiers:
SMILES:
Oc1noc2ccccc12
InChI:
InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.12199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5333999999999999 | RDKit |
| molecular_mass | 135.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NOC=2C=CC=CC21 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QLDQYRDCPNBPII-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 145-146 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 1,2-Benzisoxazol-3(2H)-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.67380000000001 | RDKit |
