chempirical

1-Bromo-4-(methylsulphonyl)benzene

C7H7BrO2SCAS 3466-32-8235.09 g/mol

Open in Covalent MOL file
SOOBr
Aryl halideSulfone

Properties

Molecular formula
C7H7BrO2S
Molar mass
235.09 g/mol
Exact mass
233.9350 Da
Melting point
102.5–103 °C
logP
1.85Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 8 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
3466-32-8
SMILES
CS(=O)(=O)c1ccc(Br)cc1
InChIKey
FJLFSYRGFJDJMQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

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Names and synonyms

17 names · show all
  • 4-Bromophenyl methyl sulfone
  • Benzene, 1-bromo-4-(methylsulfonyl)-
  • Sulfone, p-bromophenyl methyl
  • 1-Bromo-4-(methylsulfonyl)benzene
  • p-Bromophenyl methyl sulfone
  • Methyl 4-bromophenyl sulfone
  • p-Bromo(methylsulfonyl)benzene
  • Methyl p-bromophenyl sulfone
  • [(4-Bromophenyl)sulfonyl]methane
  • (4-Bromophenylsulfonyl)methane
  • 4-(Methanesulfonyl)bromobenzene
  • NSC 174742
  • 4-Bromo-1-(methylsulfonyl)benzene
  • 1-Bromo-4-(methanesulfonyl)benzene
  • 4-(Methylsulfonyl)bromobenzene
  • 4-Methylsulfonylphenyl bromide
  • 1-Bromo-4-mesylbenzene

Work with 1-Bromo-4-(methylsulphonyl)benzene

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

4-(Methylsulfonyl)phenol14763-60-162 % similar Methyl p-tolyl sulfone3185-99-758 % similar p-Tolyl methyl sulfone59203-01-958 % similar Methyl phenyl sulfone3112-85-456 % similar 4-Fluorophenyl methyl sulfone455-15-256 % similar 4-(Methylsulfonyl)aniline5470-49-556 % similar 1-Chloro-4-(methylsulfonyl)benzene98-57-756 % similar 4-(Methylsulfonyl)benzyl Bromide53606-06-755 % similar

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

Same formula

4-Bromo-3-thiophenecarboxylic acid ethyl ester224449-33-6 3-Bromophenylmethylsulfone34896-80-5 Ethyl 5-bromothiophene-2-carboxylate5751-83-7 Ethyl2-bromothiophene-3-carboxylate632325-50-9

Elsewhere

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