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Molecule
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 Mass
- 135.12 g/mol
Identifiers
CAS Registry Number
21725-69-9
SMILES
Oc1noc2ccccc12
InChI Key
QLDQYRDCPNBPII-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
Names and Synonyms
- 1,2-Benzisoxazol-3(2H)-One Synonym
- 1,2-Benzisoxazol-3(2H)-one Synonym
- 1,2-Benzisoxazol-3-ol Synonym
- 1,2-Benzisoxazolin-3-one Synonym
- 3-Hydroxybenzisoxazole Synonym
- Benzo[d]isoxazol-3-one Synonym
- 3-Hydroxy-1,2-benzisoxazole Synonym
- Benzo[d]isoxazol-3-ol Synonym
- NSC 683715 Synonym
- 1,2-Benzisoxazoline-3-one Synonym
- 1,2-Benzoxazol-3-one Synonym
- 2,3-Dihydro-1,2-benzoxazol-3-one Synonym
- 1,2-Benzoxazol-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.12 g/mol | CAS Common Chemistry |
| 135.12199999999996 g/mol | RDKit | |
| 135.122 g/mol | RDKit | |
| 136.13 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NOC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QLDQYRDCPNBPII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2-Benzisoxazol-3(2H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 1.5333999999999999 | RDKit |
| 1.5334 | RDKit | |
| Molar Refractivity | 35.67380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| 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 = 135.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO2.
