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Molecule
3-(2,6-Dichlorophenyl)-5-Methyl-4-Isoxazolecarbonyl Chloride
CAS: 4462-55-9 · C11H6Cl3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4462-55-9
- Molecular Formula
- C11H6Cl3NO2
- Molecular Mass
- 290.53 g/mol
Identifiers
CAS Registry Number
4462-55-9
SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl
InChI Key
IZQGELJKDARDMZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3
Names and Synonyms
- 3-(2,6-Dichlorophenyl)-5-Methyl-4-Isoxazolecarbonyl Chloride Systematic Name
- 4-Isoxazolecarbonyl chloride, 3-(2,6-dichlorophenyl)-5-methyl- Synonym
- 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride Synonym
- 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride Synonym
- 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.53 g/mol | CAS Common Chemistry |
| 290.533 g/mol | RDKit | |
| 291.532 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C(=NOC1C)C=2C(Cl)=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZQGELJKDARDMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-91 °C | CAS Common Chemistry |
| Name | 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.1 Ų | RDKit |
| LogP | 4.335820000000001 | RDKit |
| 4.3358 | RDKit | |
| Molar Refractivity | 66.87950000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 288.94641147199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 290.53 g/mol. Edit any field — others recompute live.
