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5-Methyl-3-Phenylisoxazole-4-Carbonyl Chloride
CAS: 16883-16-2 | C11H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16883-16-2
Molecular Formula:
C11H8ClNO2
Molecular Mass:
221.64 g/mol
Names and Synonyms:
5-Methyl-3-Phenylisoxazole-4-Carbonyl Chloride
4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl-
5-Methyl-3-phenyl-4-isoxazolecarbonyl chloride
5-Methyl-3-phenyl-4-isoxazolylcarbonyl chloride
5-Methyl-3-phenylisoxazole-4-carbonyl chloride
3-Phenyl-5-methyl-4-isoxazolecarbonyl chloride
3-Phenyl-5-methylisoxazol-4-carboxyl chloride
Identifiers:
SMILES:
Cc1onc(-c2ccccc2)c1C(=O)Cl
InChI:
InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
Key Properties
Boiling Point
115-117 °C @ Press: 3 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 221.64 g/mol | CAS Common Chemistry |
| 221.64299999999997 g/mol | RDKit | |
| 221.024356176 g/mol | RDKit | |
| Boiling Point | 115-117 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 56.85950000000002 | RDKit |
