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Molecule
3-(2-Chlorophenyl)-5-Methylisoxazole-4-Carbonyl Chloride
CAS: 25629-50-9 · C11H7Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25629-50-9
- Molecular Formula
- C11H7Cl2NO2
- Molecular Mass
- 256.09 g/mol
Identifiers
CAS Registry Number
25629-50-9
SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)Cl
InChI Key
BPDBLWKFVXHGFT-UHFFFAOYSA-N
InChI
InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3
Names and Synonyms
- 3-(2-Chlorophenyl)-5-Methylisoxazole-4-Carbonyl Chloride Synonym
- 4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl- Synonym
- 4-Isoxazolecarbonyl chloride, 3-(o-chlorophenyl)-5-methyl- Synonym
- 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride Synonym
- NSC 81237 Synonym
- 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride Synonym
- 3-(2-Chlorophenyl)-5-methylisoxazol-4-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.09 g/mol | CAS Common Chemistry |
| 256.08799999999997 g/mol | RDKit | |
| 256.088 g/mol | RDKit | |
| 257.09 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C(=NOC1C)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BPDBLWKFVXHGFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.6824200000000014 | RDKit |
| 3.6824 | RDKit | |
| Molar Refractivity | 61.869500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 254.985383824 g/mol | RDKit |
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 = 256.09 g/mol. Edit any field — others recompute live.
