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3-(2-Chlorophenyl)-5-Methylisoxazole-4-Carbonyl Chloride
CAS: 25629-50-9 | C11H7Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25629-50-9
Molecular Formula:
C11H7Cl2NO2
Molecular Mass:
256.09 g/mol
Names and Synonyms:
3-(2-Chlorophenyl)-5-Methylisoxazole-4-Carbonyl Chloride
4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
4-Isoxazolecarbonyl chloride, 3-(o-chlorophenyl)-5-methyl-
3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride
NSC 81237
3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride
3-(2-Chlorophenyl)-5-methylisoxazol-4-carbonyl chloride
Identifiers:
SMILES:
Cc1onc(-c2ccccc2Cl)c1C(=O)Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 | 256.09 g/mol | CAS Common Chemistry |
| 256.08799999999997 g/mol | RDKit | |
| 254.985383824 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 61.869500000000016 | RDKit |
