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Molecule
3-Methyl-5-Isoxazolecarboxylic Acid
CAS: 4857-42-5 · C5H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4857-42-5
- Molecular Formula
- C5H5NO3
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
4857-42-5
SMILES
Cc1cc(C(=O)O)on1
InChI Key
HXIYCKAAQPHZBM-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
Names and Synonyms
- 3-Methyl-5-Isoxazolecarboxylic Acid Synonym
- 5-Isoxazolecarboxylic acid, 3-methyl- Synonym
- 3-Methyl-5-isoxazolecarboxylic acid Synonym
- 5-Carboxy-3-methylisoxazole Synonym
- U 10387 Synonym
- 3-Methyl-5-isoxazolylcarboxylic acid Synonym
- 3-Methyl-1,2-oxazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.09899999999999 g/mol | RDKit | |
| 127.099 g/mol | RDKit | |
| 128.107 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1ON=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HXIYCKAAQPHZBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 3-Methyl-5-isoxazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| 58.56 Ų | chempirical lib | |
| LogP | 0.6812199999999999 | RDKit |
| 0.6812 | RDKit | |
| Molar Refractivity | 28.199299999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 127.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO3.
