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Molecule
3-(2,6-Dichlorophenyl)-5-Methylisoxazole-4-Carboxylic Acid
CAS: 3919-76-4 · C11H7Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3919-76-4
- Molecular Formula
- C11H7Cl2NO3
- Molecular Mass
- 272.09 g/mol
Identifiers
CAS Registry Number
3919-76-4
SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O
InChI Key
WQXUUMUOERZZAE-UHFFFAOYSA-N
InChI
InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
Names and Synonyms
- 3-(2,6-Dichlorophenyl)-5-Methylisoxazole-4-Carboxylic Acid Synonym
- 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl- Synonym
- 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid Synonym
- 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic acid Synonym
- 5-Methyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic acid Synonym
- 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.09 g/mol | CAS Common Chemistry |
| 272.087 g/mol | RDKit | |
| 273.089 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(=NOC1C)C=2C(Cl)=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=WQXUUMUOERZZAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.6550200000000013 | RDKit |
| 3.655 | RDKit | |
| Molar Refractivity | 63.65530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 270.980298444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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.
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MW = 272.09 g/mol. Edit any field — others recompute live.
