chempirical

3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride

C11H6Cl3NO2CAS 4462-55-9290.52 g/mol

Open in Covalent MOL file
ONClClOCl
Acyl halideAryl halide

Properties

Molecular formula
C11H6Cl3NO2
Molar mass
290.52 g/mol
Exact mass
288.9464 Da
Melting point
88–91 °C
logP
4.34Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
4462-55-9
SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl
InChIKey
IZQGELJKDARDMZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3

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Names and synonyms

3 names
  • 4-Isoxazolecarbonyl chloride, 3-(2,6-dichlorophenyl)-5-methyl-
  • 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride
  • 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Work with 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride69399-79-781 % similar 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride25629-50-976 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-270 % similar 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-469 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-257 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-352 % similar 2,6-Dichlorobenzoyl chloride4659-45-449 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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