4-(Trifluoromethylsulphonyl)benzonitrile

C₈H₄F₃NO₂SCAS 312-21-0235.18 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Sulfone

Properties

Molecular formula: C₈H₄F₃NO₂S
Molar mass: 235.18 g/mol
Exact mass: 234.9915 Da
Melting point: 89–90 °C
logP: 1.85Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed80% of notifiers
H311 Toxic in contact with skin20% of notifiers
H312 Harmful in contact with skin80% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H331 Toxic if inhaled20% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

312-21-0

SMILES

N#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1

InChIKey

UHCGSMMNICMDIX-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4H

Weigh it out

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

Names and synonyms

4 names

4-[(Trifluoromethyl)sulfonyl]benzonitrile
Benzonitrile, 4-[(trifluoromethyl)sulfonyl]-
4-(Trifluoromethylsulfonyl)benzonitrile
4-Cyanophenyl trifluoromethyl sulfone

Work with 4-(Trifluoromethylsulphonyl)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

4-Aminophenyl trifluoromethyl sulphone473-27-855 % similar 4-(Methylsulfonyl)benzonitrile22821-76-750 % similar p-Cyanobenzenesulphonamide3119-02-650 % similar 4-(Trifluoromethyl)benzonitrile455-18-545 % similar 1,4-Dicyanobenzene623-26-744 % similar 4-(Trifluoromethoxy)benzonitrile332-25-242 % similar 4-(Trifluoromethylthio)benzonitrile332-26-342 % similar 3-((Trifluoromethyl)sulfonyl)aniline426-59-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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