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Molecule
3-(2-Chloro-6-Fluorophenyl)-5-Methyl-4-Isoxazolecarbonitrile
CAS: 175204-41-8 · C11H6ClFN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175204-41-8
- Molecular Formula
- C11H6ClFN2O
- Molecular Mass
- 236.63 g/mol
Identifiers
CAS Registry Number
175204-41-8
SMILES
Cc1onc(-c2c(F)cccc2Cl)c1C#N
InChI Key
ODJAAPYNVRPGAG-UHFFFAOYSA-N
InChI
InChI=1S/C11H6ClFN2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3
Names and Synonyms
- 3-(2-Chloro-6-Fluorophenyl)-5-Methyl-4-Isoxazolecarbonitrile Synonym
- 4-Isoxazolecarbonitrile, 3-(2-chloro-6-fluorophenyl)-5-methyl- Synonym
- 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonitrile Synonym
- 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.63 g/mol | CAS Common Chemistry |
| 236.633 g/mol | RDKit | |
| 237.638 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C(=NOC1C)C=2C(F)=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H6ClFN2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODJAAPYNVRPGAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.82 Ų | RDKit |
| LogP | 3.3142000000000005 | RDKit |
| 3.3142 | RDKit | |
| Molar Refractivity | 56.359000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 236.015268712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 236.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H6ClFN2O.
