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Molecule
3-Phenyl-5(4H)-Isoxazolone
CAS: 1076-59-1 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1076-59-1
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1076-59-1
SMILES
O=C1CC(c2ccccc2)=NO1
InChI Key
IHKNLPPRTQQACK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- 3-Phenyl-5(4H)-Isoxazolone Synonym
- 5(4H)-Isoxazolone, 3-phenyl- Synonym
- 2-Isoxazolin-5-one, 3-phenyl- Synonym
- 3-Phenyl-5(4H)-isoxazolone Synonym
- 3-Phenyl-2-isoxazolin-5-one Synonym
- 3-Phenyl-Δ2-5-isoxazolinone Synonym
- 3-Phenyl-5-isoxazolone Synonym
- 4,5-Dihydro-3-phenyl-5-isoxazolone Synonym
- NSC 33592 Synonym
- NSC 54827 Synonym
- NSC 60969 Synonym
- 3-Phenyl-4,5-dihydroisoxazol-5-one Synonym
- 3-Phenyl-4H-1,2-oxazol-5-one Synonym
- 3-Phenyl-4,5-dihydro-1,2-oxazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C1ON=C(C=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IHKNLPPRTQQACK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | 3-Phenyl-5(4H)-isoxazolone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.3376000000000001 | RDKit |
| 1.3376 | RDKit | |
| Molar Refractivity | 43.68800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 161.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
