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Molecule
Ethyl 5-Phenylisoxazole-3-Carboxylate
CAS: 7063-99-2 · C12H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7063-99-2
- Molecular Formula
- C12H11NO3
- Molecular Mass
- 217.22 g/mol
Identifiers
CAS Registry Number
7063-99-2
SMILES
CCOC(=O)c1cc(-c2ccccc2)on1
InChI Key
DSUXKYCDKKYGKX-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 5-Phenylisoxazole-3-Carboxylate Common Name
- 3-Isoxazolecarboxylic acid, 5-phenyl-, ethyl ester Synonym
- 3-Ethoxycarbonyl-5-phenylisoxazole Synonym
- Ethyl 5-phenylisoxazole-3-carboxylate Synonym
- Ethyl 5-phenylisoxazle-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.22 g/mol | CAS Common Chemistry |
| 217.22400000000002 g/mol | RDKit | |
| 217.224 g/mol | RDKit | |
| 218.232 g/mol | chempirical lib | |
| 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 |
| 47.56 Ų | chempirical lib | |
| LogP | 2.518300000000001 | RDKit |
| 2.5183 | RDKit | |
| Molar Refractivity | 57.89550000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 217.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 217.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO3.
