P-(Methylsulfonyl)benzyl chloride

C₈H₉ClO₂SCAS 40517-43-9204.67 g/mol

Open in Covalent MOL file

Alkyl halide Sulfone

Properties

Molecular formula: C₈H₉ClO₂S
Molar mass: 204.67 g/mol
Exact mass: 204.0012 Da
logP: 1.83Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

40517-43-9

SMILES

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

InChIKey

LXPRVXKHIXWBJZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H9ClO2S/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-(Chloromethyl)-4-methanesulfonylbenzene

Work with P-(Methylsulfonyl)benzyl chloride

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)benzyl Bromide53606-06-760 % similar 4-Fluorophenyl methyl sulfone455-15-255 % similar 1-Chloro-4-(methylsulfonyl)benzene98-57-755 % similar 4-Methanesulfonylbenzene-1-sulfonyl chloride82964-91-853 % similar Methyl p-tolyl sulfone3185-99-752 % similar p-Tolyl methyl sulfone59203-01-952 % 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

Same formula

4-Ethylbenzene-1-sulfonyl chloride16712-69-9 2,5-Dimethylbenzenesulfonyl chloride19040-62-1 3,5-Dimethylbenzenesulfonyl chloride2905-27-3 3,4-Dimethylbenzenesulfonyl chloride2905-30-8 4-Methylbenzylsulfonyl chloride51419-59-1 2,4-Dimethylbenzenesulfonyl chloride609-60-9 [(2-Chloroethyl)sulfonyl]benzene938-09-0

Elsewhere

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