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Isoxazole
CAS: 288-14-2 | C3H3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
288-14-2
Molecular Formula:
C3H3NO
Molecular Weight:
69.06299999999999 g/mol
Names and Synonyms:
Isoxazole
Common Name
2-Azafuran
Synonym
NSC 137774
Synonym
1,2-Oxazole
Synonym
1-Oxa-2-azacyclopentadiene
Synonym
Isoxazole
Synonym
Identifiers:
SMILES:
c1cnoc1
InChI:
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 69.06299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 69.021463716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6746 | RDKit |
| molecular_mass | 69.06 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isoxazole None | Legacy Database |
| cas-boiling-point | 95 °C None | Legacy Database |
| cas-canonical-smile | N=1OC=CC1 None | Legacy Database |
| cas-density | 1.078 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 118-119 °C @ Solvent: Methanol None | Legacy Database |
| cas-name | Isoxazole None | Legacy Database |
| wikipedia-name | Isoxazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.503 | RDKit |