Back to Search
Oxazole
CAS: 288-42-6 | C3H3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
288-42-6
Molecular Formula:
C3H3NO
Molecular Mass:
69.06 g/mol
Names and Synonyms:
Oxazole
Oxazole
1,3-Oxazole
3-Azafuran
Identifiers:
SMILES:
c1cocn1
InChI:
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
Key Properties
Boiling Point
69.5 °C
CAS Common Chemistry
Melting Point
239-240 °C
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 |
| 69.063 g/mol | RDKit | |
| 69.021463716 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxazole | CAS Common Chemistry |
| Boiling Point | 69.5 °C | CAS Common Chemistry |
| Canonical SMILES | N1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239-240 °C | CAS Common Chemistry |
| Name | Oxazole | 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 | 0.6745999999999999 | RDKit |
| Molar Refractivity | 16.503 | RDKit |
