3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonitrile

C₁₁H₆ClFN₂OCAS 175204-41-8236.63 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₁H₆ClFN₂O
Molar mass: 236.63 g/mol
Exact mass: 236.0153 Da
logP: 3.31Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers

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

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

175204-41-8

SMILES

Cc1onc(-c2c(F)cccc2Cl)c1C#N

InChIKey

ODJAAPYNVRPGAG-UHFFFAOYSA-N

InChI

InChI=1S/C11H6ClFN2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3

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

Names and synonyms

2 names

4-Isoxazolecarbonitrile, 3-(2-chloro-6-fluorophenyl)-5-methyl-
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile

Work with 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbonitrile

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 chloride69399-79-757 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-256 % similar 2-Chloro-6-fluorobenzonitrile668-45-150 % similar 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-942 % similar 2-Fluoro-6-methylbenzonitrile198633-76-042 % similar 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-442 % similar 2,6-Difluorobenzonitrile1897-52-541 % similar 2-Chloro-6-methylbenzonitrile6575-09-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-7-fluoro-6-methoxy-3-quinolinecarbonitrile622369-40-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook