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Molecule
5-Methyl-3-Phenylisoxazole-4-Carbonyl Chloride
CAS: 16883-16-2 · C11H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16883-16-2
- Molecular Formula
- C11H8ClNO2
- Molecular Mass
- 221.64 g/mol
Identifiers
CAS Registry Number
16883-16-2
SMILES
Cc1onc(-c2ccccc2)c1C(=O)Cl
InChI Key
HXEVQMXCHCDPSO-UHFFFAOYSA-N
InChI
InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
Names and Synonyms
- 5-Methyl-3-Phenylisoxazole-4-Carbonyl Chloride Systematic Name
- 4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl- Synonym
- 5-Methyl-3-phenyl-4-isoxazolecarbonyl chloride Synonym
- 5-Methyl-3-phenyl-4-isoxazolylcarbonyl chloride Synonym
- 5-Methyl-3-phenylisoxazole-4-carbonyl chloride Synonym
- 3-Phenyl-5-methyl-4-isoxazolecarbonyl chloride Synonym
- 3-Phenyl-5-methylisoxazol-4-carboxyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.64 g/mol | CAS Common Chemistry |
| 221.64299999999997 g/mol | RDKit | |
| 221.643 g/mol | RDKit | |
| 222.648 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C(=NOC1C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXEVQMXCHCDPSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-3-phenylisoxazole-4-carbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.029020000000002 | RDKit |
| 3.029 | RDKit | |
| Molar Refractivity | 56.85950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 221.024356176 g/mol | RDKit |
| Boiling Point | 115-117 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 221.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8ClNO2.
