4-(Methylsulfonyl)benzyl Bromide

C₈H₉BrO₂SCAS 53606-06-7249.12 g/mol

Open in Covalent MOL file

Alkyl halide Sulfone

Properties

Molecular formula: C₈H₉BrO₂S
Molar mass: 249.12 g/mol
Exact mass: 247.9507 Da
logP: 1.99Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H290 May be corrosive to metals16.7% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H318 Causes serious eye damage16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P363, P390, P405, P406, P501

Identifiers

CAS number

53606-06-7

SMILES

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

InChIKey

HGKPAXHJTMHWAH-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

1 names

1-(Bromomethyl)-4-(methylsulfonyl)benzene

Work with 4-(Methylsulfonyl)benzyl Bromide

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

P-(Methylsulfonyl)benzyl chloride40517-43-960 % similar 1-Bromo-4-(methylsulphonyl)benzene3466-32-855 % similar 4-Bromomethyl-benzenesulfonamide40724-47-855 % similar Methyl p-tolyl sulfone3185-99-752 % similar p-Tolyl methyl sulfone59203-01-952 % similar 2-Bromo-4'-(methylsulfonyl)acetophenone50413-24-651 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-651 % similar 4-(Methylsulfonyl)phenol14763-60-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook