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Molecule
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 Mass
- 69.06 g/mol
Identifiers
CAS Registry Number
288-14-2
SMILES
c1cnoc1
InChI Key
CTAPFRYPJLPFDF-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
Names and Synonyms
- Isoxazole Common Name
- Isoxazole Synonym
- 1-Oxa-2-azacyclopentadiene Synonym
- 1,2-Oxazole Synonym
- NSC 137774 Synonym
- 2-Azafuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 69.06 g/mol | CAS Common Chemistry |
| 69.06299999999999 g/mol | RDKit | |
| 69.063 g/mol | RDKit | |
| 70.071 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.078 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoxazole | CAS Common Chemistry |
| Boiling Point | 95 °C | CAS Common Chemistry |
| Canonical SMILES | N=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Isoxazole | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.6746 | RDKit |
| Molar Refractivity | 16.503 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 69.021463716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 69.06 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
