chempirical

3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid

C11H8ClNO3CAS 23598-72-3237.64 g/mol

Open in Covalent MOL file
ONClOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C11H8ClNO3
Molar mass
237.64 g/mol
Exact mass
237.0193 Da
Melting point
193–196 °C
logP
3.00Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
23598-72-3
SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)O
InChIKey
UVEPOHNXGXVOJE-UHFFFAOYSA-N
InChI
InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)

Weigh it out

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

Names and synonyms

3 names
  • 4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-
  • 4-Isoxazolecarboxylic acid, 3-(o-chlorophenyl)-5-methyl-
  • NSC 81238

Work with 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid

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-methylisoxazole-4-carboxylic acid3919-76-476 % similar 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride25629-50-970 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-267 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-465 % similar 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-952 % similar 3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-349 % similar 2-Chloro-6-methylbenzoic acid21327-86-648 % similar 2,6-Dichlorobenzoic acid50-30-648 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook