4-(Methylsulfonyl)benzonitrile

C₈H₇NO₂SCAS 22821-76-7181.21 g/mol

Open in Covalent MOL file

Nitrile Sulfone

Properties

Molecular formula: C₈H₇NO₂S
Molar mass: 181.21 g/mol
Exact mass: 181.0197 Da
logP: 0.96Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22821-76-7

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C#N

InChIKey

FARXIDYHJAANGP-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3

Weigh it out

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

Work with 4-(Methylsulfonyl)benzonitrile

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

Methyl phenyl sulfone3112-85-456 % similar p-Cyanobenzenesulphonamide3119-02-655 % similar Methyl p-tolyl sulfone3185-99-752 % similar p-Tolyl methyl sulfone59203-01-952 % similar 4-(Methylsulfonyl)phenol14763-60-150 % similar 4-(Trifluoromethylsulphonyl)benzonitrile312-21-050 % similar 1-Bromo-4-(methylsulphonyl)benzene3466-32-850 % similar 4-Fluorophenyl methyl sulfone455-15-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methylbenzenesulfonyl cyanide19158-51-1 6-Methoxy-2(3H)-benzothiazolone40925-65-3 (Phenylsulfonyl)acetonitrile7605-28-9

Elsewhere

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