Back to Search
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
Names and Synonyms:
Isoxazole
Isoxazole
1-Oxa-2-azacyclopentadiene
1,2-Oxazole
NSC 137774
2-Azafuran
Identifiers:
SMILES:
c1cnoc1
InChI:
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
Key Properties
Boiling Point
95 °C
CAS Common Chemistry
Melting Point
118-119 °C @ Solvent: Methanol
CAS Common Chemistry
Density
1.08 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 69.06 g/mol | CAS Common Chemistry |
| 69.06299999999999 g/mol | RDKit | |
| 69.021463716 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.078 g/cm3 @ Temp: 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 | RDKit |
