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5-Methyl-3-Phenylisoxazole-4-Carboxylic Acid
CAS: 1136-45-4 | C11H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1136-45-4
Molecular Formula:
C11H9NO3
Molecular Mass:
203.20 g/mol
Names and Synonyms:
5-Methyl-3-Phenylisoxazole-4-Carboxylic Acid
4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-
5-Methyl-3-phenyl-4-isoxazolecarboxylic acid
5-Methyl-3-phenylisoxazole-4-carboxylic acid
3-Phenyl-5-methylisoxazole-4-carboxylic acid
4-Carboxy-5-methyl-3-phenylisoxazole
NSC 76870
Identifiers:
SMILES:
Cc1onc(-c2ccccc2)c1C(=O)O
InChI:
InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
Key Properties
Melting Point
188-189 °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 | 203.20 g/mol | CAS Common Chemistry |
| 203.19699999999997 g/mol | RDKit | |
| 203.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(=NOC1C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PENHKTNQUJMHIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C | CAS Common Chemistry |
| Name | 5-Methyl-3-phenylisoxazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| LogP | 2.34822 | RDKit |
| Molar Refractivity | 53.635300000000015 | RDKit |
