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Molecule
3-(2-Chloro-6-Fluorophenyl)-5-Methylisoxazole-4-Carbonyl Chloride
CAS: 69399-79-7 · C11H6Cl2FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69399-79-7
- Molecular Formula
- C11H6Cl2FNO2
- Molecular Mass
- 274.08 g/mol
Identifiers
CAS Registry Number
69399-79-7
SMILES
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Cl
InChI Key
XJCUKCOLGJDGGN-UHFFFAOYSA-N
InChI
InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3
Names and Synonyms
- 3-(2-Chloro-6-Fluorophenyl)-5-Methylisoxazole-4-Carbonyl Chloride Systematic Name
- 4-Isoxazolecarbonyl chloride, 3-(2-chloro-6-fluorophenyl)-5-methyl- Synonym
- 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonyl chloride Synonym
- 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-oyl chloride Synonym
- 3-(6-Fluoro-2-chlorophenyl)-5-methylisoxazol-4-carbonyl chloride Synonym
- 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride Synonym
- 4-(Chlorocarbonyl)-3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.08 g/mol | CAS Common Chemistry |
| 274.078 g/mol | RDKit | |
| 275.08 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C(=NOC1C)C=2C(F)=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJCUKCOLGJDGGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-184 °C | CAS Common Chemistry |
| Name | 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl 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 | 3.8215200000000005 | RDKit |
| 3.8215 | RDKit | |
| Molar Refractivity | 61.827500000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 272.975962012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 274.08 g/mol. Edit any field — others recompute live.
