1-Chloro-4-(methylsulfonyl)benzene

C7H7ClO2SCAS 98-57-7190.64 g/mol

Open in Covalent MOL file
SOOCl
Aryl halideSulfone

Properties

Molecular formula
C7H7ClO2S
Molar mass
190.64 g/mol
Exact mass
189.9855 Da
Melting point
96 °C
logP
1.74Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
98-57-7
SMILES
CS(=O)(=O)c1ccc(Cl)cc1
InChIKey
LMCOQDVJBWVNNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

Weigh it out

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Names and synonyms

11 names
  • Benzene, 1-chloro-4-(methylsulfonyl)-
  • Sulfone, p-chlorophenyl methyl
  • p-Chlorophenyl methyl sulfone
  • 4-Chlorophenyl methyl sulfone
  • Methyl 4-chlorophenyl sulfone
  • Methyl p-chlorophenyl sulfone
  • (4-Chlorophenylsulfonyl)methane
  • 4-(Methylsulfonyl)phenyl chloride
  • NSC 74456
  • 4-Methylsulfonylbenzene chloride
  • 1-Chloro-4-methanesulfonylbenzene

Work with 1-Chloro-4-(methylsulfonyl)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-Methanesulfonylbenzene-1-sulfonyl chloride82964-91-859 % similar Methyl p-tolyl sulfone3185-99-758 % similar p-Tolyl methyl sulfone59203-01-958 % similar Methyl phenyl sulfone3112-85-456 % similar 4,4′-Dichlorodiphenyl sulfone80-07-956 % similar 4-(Methylsulfonyl)phenol14763-60-156 % similar 1-Bromo-4-(methylsulphonyl)benzene3466-32-856 % similar 4-Fluorophenyl methyl sulfone455-15-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methylbenzenesulfonyl chloride133-59-5 M-Toluenesulfonyl chloride1899-93-0 Benzenemethanesulfonyl chloride1939-99-7 Ethyl 5-chlorothiophene-2-carboxylate5751-82-6 ((Chloromethyl)sulphonyl)benzene7205-98-3 4-Toluenesulfonyl chloride98-59-9

Elsewhere

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