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4-Oxazolecarboxylic Acid
CAS: 23012-13-7 | C4H3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23012-13-7
Molecular Formula:
C4H3NO3
Molecular Mass:
113.07 g/mol
Names and Synonyms:
4-Oxazolecarboxylic Acid
4-Oxazolecarboxylic acid
4-Carboxyoxazole
1,3-Oxazole-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cocn1
InChI:
InChI=1S/C4H3NO3/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
Key Properties
Melting Point
142 °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 | 113.07 g/mol | CAS Common Chemistry |
| 113.07199999999999 g/mol | RDKit | |
| 113.011292956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3NO3/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JBCFJMYPJJWIRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 4-Oxazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| LogP | 0.37279999999999996 | RDKit |
| Molar Refractivity | 23.4623 | RDKit |
