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Molecule
5-(4-Chlorophenyl)Isoxazole-3-Carboxylic Acid
CAS: 33282-22-3 · C10H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33282-22-3
- Molecular Formula
- C10H6ClNO3
- Molecular Mass
- 223.61 g/mol
Identifiers
CAS Registry Number
33282-22-3
SMILES
O=C(O)c1cc(-c2ccc(Cl)cc2)on1
InChI Key
CRTZVRLESCICCT-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(4-Chlorophenyl)Isoxazole-3-Carboxylic Acid Systematic Name
- 3-Isoxazolecarboxylic acid, 5-(4-chlorophenyl)- Synonym
- 3-Isoxazolecarboxylic acid, 5-(p-chlorophenyl)- Synonym
- 5-(4-Chlorophenyl)-3-isoxazolecarboxylic acid Synonym
- 5-(4-Chlorophenyl)isoxazole-3-carboxylic acid Synonym
- 3-Isoxazolecarboxylic acid 5-(4-chlorophenyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.61 g/mol | CAS Common Chemistry |
| 223.61499999999998 g/mol | RDKit | |
| 223.615 g/mol | RDKit | |
| 224.62 g/mol | chempirical lib | |
| 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 |
| 58.56 Ų | chempirical lib | |
| LogP | 2.693200000000001 | RDKit |
| 2.6932 | RDKit | |
| Molar Refractivity | 53.90830000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.003620732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 223.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6ClNO3.
