chempirical

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid

C11H7ClFNO3CAS 3919-74-2255.63 g/mol

Open in Covalent MOL file
ONFClOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C11H7ClFNO3
Molar mass
255.63 g/mol
Exact mass
255.0098 Da
Melting point
206–207 °C
logP
3.14Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
3919-74-2
SMILES
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O
InChIKey
REIPZLFZMOQHJT-UHFFFAOYSA-N
InChI
InChI=1S/C11H7ClFNO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)

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Names and synonyms

2 names
  • 4-Isoxazolecarboxylic acid, 3-(2-chloro-6-fluorophenyl)-5-methyl-
  • 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid

Work with 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic 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 acid3919-76-481 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride69399-79-773 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-367 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-460 % similar 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-957 % similar 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonitrile175204-41-856 % similar 2-Chloro-6-fluorobenzoic acid434-75-353 % similar Flucloxacillin5250-39-550 % similar

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

Elsewhere

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