2-Bromo-4'-(methylsulfonyl)acetophenone

C₉H₉BrO₃SCAS 50413-24-6277.13 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Sulfone

Properties

Molecular formula: C₉H₉BrO₃S
Molar mass: 277.13 g/mol
Exact mass: 275.9456 Da
logP: 1.67Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage50% of notifiers
H332 Harmful if inhaled100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

50413-24-6

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)CBr

InChIKey

JOCMYOUZIDSYFO-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3

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

Names and synonyms

1 names

2-Bromo-1-[4-(methylsulfonyl)phenyl]-1-ethanone

Work with 2-Bromo-4'-(methylsulfonyl)acetophenone

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

1,1′-[1,1′-Biphenyl]-4,4′-diylbis[2-bromoethanone]4072-67-756 % similar 2-Bromo-4'-methylacetophenone619-41-056 % similar 1-[4-(Methylsulfonyl)phenyl]ethanone10297-73-154 % similar 4-Bromophenacyl bromide99-73-053 % similar 4-(Methylsulfonyl)benzoic acid4052-30-653 % similar Phenacyl bromide70-11-152 % similar 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-551 % similar 2-Bromo-1-(4-fluorophenyl)ethan-1-one403-29-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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