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Ethyl 5-Phenylisoxazole-3-Carboxylate
CAS: 7063-99-2 | C12H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7063-99-2
Molecular Formula:
C12H11NO3
Molecular Mass:
217.22 g/mol
Names and Synonyms:
Ethyl 5-Phenylisoxazole-3-Carboxylate
3-Isoxazolecarboxylic acid, 5-phenyl-, ethyl ester
3-Ethoxycarbonyl-5-phenylisoxazole
Ethyl 5-phenylisoxazole-3-carboxylate
Ethyl 5-phenylisoxazle-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc(-c2ccccc2)on1
InChI:
InChI=1S/C12H11NO3/c1-2-15-12(14)10-8-11(16-13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
Key Properties
Melting Point
52 °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 | 217.22 g/mol | CAS Common Chemistry |
| 217.22400000000002 g/mol | RDKit | |
| 217.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NOC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO3/c1-2-15-12(14)10-8-11(16-13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSUXKYCDKKYGKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Ethyl 5-phenylisoxazole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.33 Ų | RDKit |
| LogP | 2.518300000000001 | RDKit |
| Molar Refractivity | 57.89550000000003 | RDKit |
