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Molecule
5-Methyl-3-Phenylisoxazole-4-Carboxylic Acid
CAS: 1136-45-4 · C11H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1136-45-4
- Molecular Formula
- C11H9NO3
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
1136-45-4
SMILES
Cc1onc(-c2ccccc2)c1C(=O)O
InChI Key
PENHKTNQUJMHIR-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Methyl-3-Phenylisoxazole-4-Carboxylic Acid Systematic Name
- 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- Synonym
- 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid Synonym
- 5-Methyl-3-phenylisoxazole-4-carboxylic acid Synonym
- 3-Phenyl-5-methylisoxazole-4-carboxylic acid Synonym
- 4-Carboxy-5-methyl-3-phenylisoxazole Synonym
- NSC 76870 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.19699999999997 g/mol | RDKit | |
| 203.197 g/mol | RDKit | |
| 204.205 g/mol | chempirical lib | |
| 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 |
| 58.89 Ų | chempirical lib | |
| LogP | 2.34822 | RDKit |
| 2.3482 | RDKit | |
| Molar Refractivity | 53.635300000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 203.058243148 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 = 203.20 g/mol. Edit any field — others recompute live.
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