3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

C₁₁H₆Cl₂FNO₂CAS 69399-79-7274.07 g/mol

Open in Covalent MOL file

Acyl halide Aryl halide

Properties

Molecular formula: C₁₁H₆Cl₂FNO₂
Molar mass: 274.07 g/mol
Exact mass: 272.9760 Da
Melting point: 181–184 °C
logP: 3.82Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H311 Toxic in contact with skin11.1% of notifiers
H314 Causes severe skin burns and eye damage88.9% of notifiers
H317 May cause an allergic skin reaction11.1% of notifiers
H318 Causes serious eye damage44.4% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P361+P364, P362+P364, P363, P405, P501

Identifiers

CAS number

69399-79-7

SMILES

Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Cl

InChIKey

XJCUKCOLGJDGGN-UHFFFAOYSA-N

InChI

InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3

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

Names and synonyms

5 names

4-Isoxazolecarbonyl chloride, 3-(2-chloro-6-fluorophenyl)-5-methyl-
3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonyl chloride
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-oyl chloride
3-(6-Fluoro-2-chlorophenyl)-5-methylisoxazol-4-carbonyl chloride
4-(Chlorocarbonyl)-3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole

Work with 3-(2-Chloro-6-fluorophenyl)-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 chloride4462-55-981 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-273 % similar 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride25629-50-966 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-261 % similar 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-457 % similar 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonitrile175204-41-857 % similar 2-Chloro-6-fluorobenzoyl chloride79455-63-352 % similar 2-Fluoro-6-methylbenzoyl chloride535961-78-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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