2,4-Dichlorobenzenesulphonylacetonitrile

C₈H₅Cl₂NO₂SCAS 87475-64-7250.09 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Sulfone

Properties

Molecular formula: C₈H₅Cl₂NO₂S
Molar mass: 250.09 g/mol
Exact mass: 248.9418 Da
logP: 2.29Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

87475-64-7

SMILES

C1=CC(=C(C=C1Cl)Cl)S(=O)(=O)CC#N

InChIKey

RIJAUKHQIOCSTA-UHFFFAOYSA-N

InChI

InChI=1S/C8H5Cl2NO2S/c9-6-1-2-8(7(10)5-6)14(12,13)4-3-11/h1-2,5H,4H2

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Names and synonyms

1 names

2-[(2,4-Dichlorophenyl)sulfonyl]acetonitrile

Work with 2,4-Dichlorobenzenesulphonylacetonitrile

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-Chlorophenylsulfonylacetonitrile1851-09-859 % similar 2,4-Dichlorobenzenesulfonyl chloride16271-33-350 % similar 2,4-Dichlorobenzeneacetonitrile6306-60-149 % similar 2,4-Dichlorophenoxyacetonitrile3956-63-645 % similar (Phenylsulfonyl)acetonitrile7605-28-945 % similar 2,4-Dichlorobenzonitrile6574-98-741 % similar 2-(4-Bromobenzenesulfonyl)acetonitrile126891-45-040 % similar (4-Fluorobenzenesulfonyl)acetonitrile32083-66-240 % similar

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

Elsewhere

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