5-(Bromoacetyl)-3-phenylisoxazole

C11H8BrNO2CAS 14731-14-7266.09 g/mol

Open in Covalent MOL file
NOOBr
Alkyl halideKetone

Properties

Molecular formula
C11H8BrNO2
Molar mass
266.09 g/mol
Exact mass
264.9738 Da
logP
2.92Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
14731-14-7
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)C(=O)CBr
InChIKey
XTBXGZOVSCTNEC-UHFFFAOYSA-N
InChI
InChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2

Weigh it out

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

Work with 5-(Bromoacetyl)-3-phenylisoxazole

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-ethanone258506-49-973 % similar 2-Bromo-1-[3-(3,4-dichlorophenyl)isoxazol-5-yl]ethan-1-one175277-38-065 % similar 3-Phenyl-5-isoxazolecarboxylic acid14442-12-762 % similar 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one104777-39-153 % similar 1-(1,1'-Biphenyl)-4-yl-2-bromoethanone135-73-949 % similar 1-(1-Benzofuran-2-yl)-2-bromoethan-1-one23489-36-347 % similar Phenacyl bromide70-11-146 % similar 2-Bromo-1-(2-chlorophenyl)ethanone5000-66-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook