chempirical

3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

C11H7Cl2NO2CAS 25629-50-9256.08 g/mol

Open in Covalent MOL file
ONClOCl
Acyl halideAryl halide

Properties

Molecular formula
C11H7Cl2NO2
Molar mass
256.08 g/mol
Exact mass
254.9854 Da
logP
3.68Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
25629-50-9
SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)Cl
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 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-methylisoxazol-4-carbonyl chloride

Work with 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl 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-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-976 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-370 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-267 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride69399-79-766 % similar 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-452 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-246 % similar 2,6-Dichlorobenzoyl chloride4659-45-446 % similar Cloxacillin61-72-344 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook