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Ethyl Oxazole-4-Carboxylate
CAS: 23012-14-8 | C6H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23012-14-8
Molecular Formula:
C6H7NO3
Molecular Weight:
141.12599999999998 g/mol
Names and Synonyms:
Ethyl Oxazole-4-Carboxylate
4-(Ethoxycarbonyl)oxazole
Ethyl oxazole-4-carboxylate
Ethyl 1,3-oxazole-4-carboxylate
4-Oxazolecarboxylic acid, ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cocn1
InChI:
InChI=1S/C6H7NO3/c1-2-10-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.33 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8513 | RDKit |
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-boiling-point | 101-102 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C=1N=COC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO3/c1-2-10-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UBESIXFCSFYQNK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 47-49 °C None | Legacy Database |
| cas-name | Ethyl oxazole-4-carboxylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.45949999999999 | RDKit |
