chempirical

2-Bromo-1-[3-(3,4-dichlorophenyl)isoxazol-5-yl]ethan-1-one

C11H6BrCl2NO2CAS 175277-38-0334.98 g/mol

Open in Covalent MOL file
NOOBrClCl
Alkyl halideAryl halideKetone

Properties

Molecular formula
C11H6BrCl2NO2
Molar mass
334.98 g/mol
Exact mass
332.8959 Da
logP
4.23Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
175277-38-0
SMILES
C1=CC(=C(C=C1C2=NOC(=C2)C(=O)CBr)Cl)Cl
InChIKey
CBDHLEMYIQJYII-UHFFFAOYSA-N
InChI
InChI=1S/C11H6BrCl2NO2/c12-5-10(16)11-4-9(15-17-11)6-1-2-7(13)8(14)3-6/h1-4H,5H2

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Work with 2-Bromo-1-[3-(3,4-dichlorophenyl)isoxazol-5-yl]ethan-1-one

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

2-Bromo-1-[3-(4-chlorophenyl)-5-isoxazolyl]-1-ethanone258506-49-972 % similar 5-(Bromoacetyl)-3-phenylisoxazole14731-14-765 % similar 2-Bromo-1-(3,4-dichlorophenyl)ethanone2632-10-251 % similar 2-Bromo-1-(2-chlorophenyl)ethanone5000-66-845 % similar 2-Bromo-1-(2,5-dichlorophenyl)ethanone4571-25-943 % similar 1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone37148-47-340 % similar 2-Bromo-2',4'-dichloroacetophenone170894-53-840 % similar 2,4-Dichlorophenacyl bromide2631-72-340 % similar

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

Elsewhere

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