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5-Methylisoxazole
CAS: 5765-44-6 | C4H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5765-44-6
Molecular Formula:
C4H5NO
Molecular Weight:
83.09 g/mol
Names and Synonyms:
5-Methylisoxazole
Common Name
NSC 52269
Synonym
5-Methylisoxazole
Synonym
Isoxazole, 5-methyl-
Synonym
Identifiers:
SMILES:
Cc1ccno1
InChI:
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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20
0 ppm
| 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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | N=1OC(=CC1)C None | Legacy Database |
| cas-density | 1.0206 g/cm3 @ Temp: 420 °C None | Legacy Database |
| molecular_mass | 83.09 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AGQOIYCTCOEHGR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Methylisoxazole None | Legacy Database |
| LogP | 0.98302 | RDKit |
| cas-boiling-point | 122 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.09 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.239999999999995 | RDKit |