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

C₁₁H₇Cl₂NO₂CAS 25629-50-9256.08 g/mol

Open in Covalent MOL file

Acyl halide Aryl 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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P333+P317, P337+P317, P362+P364, P363, P405, P501

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

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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-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 3,5-Dimethylisoxazole-4-carbonyl chloride31301-45-850 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-246 % similar 2,6-Dichlorobenzoyl chloride4659-45-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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