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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 Mass:
141.13 g/mol
Names and Synonyms:
Ethyl Oxazole-4-Carboxylate
4-Oxazolecarboxylic acid, ethyl ester
Ethyl 1,3-oxazole-4-carboxylate
Ethyl oxazole-4-carboxylate
4-(Ethoxycarbonyl)oxazole
Identifiers:
SMILES:
CCOC(=O)c1cocn1
InChI:
InChI=1S/C6H7NO3/c1-2-10-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3
Key Properties
Boiling Point
101-102 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
47-49 °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 | 141.13 g/mol | CAS Common Chemistry |
| 141.12599999999998 g/mol | RDKit | |
| 141.042593084 g/mol | RDKit | |
| Boiling Point | 101-102 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1N=COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3/c1-2-10-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBESIXFCSFYQNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-49 °C | CAS Common Chemistry |
| Name | Ethyl oxazole-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.33 Ų | RDKit |
| LogP | 0.8513 | RDKit |
| Molar Refractivity | 32.45949999999999 | RDKit |
