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3-Phenyl-5(4H)-Isoxazolone
CAS: 1076-59-1 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1076-59-1
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
3-Phenyl-5(4H)-Isoxazolone
5(4H)-Isoxazolone, 3-phenyl-
2-Isoxazolin-5-one, 3-phenyl-
3-Phenyl-5(4H)-isoxazolone
3-Phenyl-2-isoxazolin-5-one
3-Phenyl-Δ2-5-isoxazolinone
3-Phenyl-5-isoxazolone
4,5-Dihydro-3-phenyl-5-isoxazolone
NSC 33592
NSC 54827
NSC 60969
3-Phenyl-4,5-dihydroisoxazol-5-one
3-Phenyl-4H-1,2-oxazol-5-one
3-Phenyl-4,5-dihydro-1,2-oxazol-5-one
Identifiers:
SMILES:
O=C1CC(c2ccccc2)=NO1
InChI:
InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Melting Point
151-152 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| 161.047678464 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 |
| Molar Refractivity | 43.68800000000002 | RDKit |
