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3-Methyl-5-Isoxazolecarboxylic Acid
CAS: 4857-42-5 | C5H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4857-42-5
Molecular Formula:
C5H5NO3
Molecular Mass:
127.10 g/mol
Names and Synonyms:
3-Methyl-5-Isoxazolecarboxylic Acid
5-Isoxazolecarboxylic acid, 3-methyl-
3-Methyl-5-isoxazolecarboxylic acid
5-Carboxy-3-methylisoxazole
U 10387
3-Methyl-5-isoxazolylcarboxylic acid
3-Methyl-1,2-oxazole-5-carboxylic acid
Identifiers:
SMILES:
Cc1cc(C(=O)O)on1
InChI:
InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
Key Properties
Melting Point
210-211 °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 | 127.10 g/mol | CAS Common Chemistry |
| 127.09899999999999 g/mol | RDKit | |
| 127.02694302 g/mol | RDKit | |
| 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 |
| LogP | 0.6812199999999999 | RDKit |
| Molar Refractivity | 28.199299999999987 | RDKit |
