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5-(4-Chlorophenyl)Isoxazole-3-Carboxylic Acid
CAS: 33282-22-3 | C10H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33282-22-3
Molecular Formula:
C10H6ClNO3
Molecular Mass:
223.61 g/mol
Names and Synonyms:
5-(4-Chlorophenyl)Isoxazole-3-Carboxylic Acid
3-Isoxazolecarboxylic acid, 5-(4-chlorophenyl)-
3-Isoxazolecarboxylic acid, 5-(p-chlorophenyl)-
5-(4-Chlorophenyl)-3-isoxazolecarboxylic acid
5-(4-Chlorophenyl)isoxazole-3-carboxylic acid
3-Isoxazolecarboxylic acid 5-(4-chlorophenyl)-
Identifiers:
SMILES:
O=C(O)c1cc(-c2ccc(Cl)cc2)on1
InChI:
InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
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 | 223.61 g/mol | CAS Common Chemistry |
| 223.61499999999998 g/mol | RDKit | |
| 223.003620732 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NOC(=C1)C=2C=CC(Cl)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CRTZVRLESCICCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4-Chlorophenyl)isoxazole-3-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 | 2.693200000000001 | RDKit |
| Molar Refractivity | 53.90830000000001 | RDKit |
