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Molecule
3-Isoxazolecarboxylic Acid
CAS: 3209-71-0 · C4H3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3209-71-0
- Molecular Formula
- C4H3NO3
- Molecular Mass
- 113.07 g/mol
Identifiers
CAS Registry Number
3209-71-0
SMILES
O=C(O)c1ccon1
InChI Key
UXYRXGFUANQKTA-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NO3/c6-4(7)3-1-2-8-5-3/h1-2H,(H,6,7)
Names and Synonyms
- 3-Isoxazolecarboxylic Acid Systematic Name
- 3-Isoxazolecarboxylic acid Synonym
- 1,2-Oxazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.07 g/mol | CAS Common Chemistry |
| 113.07199999999999 g/mol | RDKit | |
| 113.072 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NOC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3NO3/c6-4(7)3-1-2-8-5-3/h1-2H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UXYRXGFUANQKTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | 3-Isoxazolecarboxylic 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 |
| 0.3728 | RDKit | |
| Molar Refractivity | 23.462299999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.011292956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 113.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3NO3.
