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Molecule
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 Mass
- 83.09 g/mol
Identifiers
CAS Registry Number
5765-44-6
SMILES
Cc1ccno1
InChI Key
AGQOIYCTCOEHGR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3
Names and Synonyms
- 5-Methylisoxazole Systematic Name
- Isoxazole, 5-methyl- Synonym
- 5-Methylisoxazole Synonym
- NSC 52269 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0206 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | N=1OC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGQOIYCTCOEHGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methylisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 0.98302 | RDKit |
| 0.983 | RDKit | |
| Molar Refractivity | 21.239999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 83.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 83.09 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO.
