1-Hexyl-3-methylimidazolium trifluoromethanesulfonate

C₁₁H₁₉F₃N₂O₃SCAS 460345-16-8316.34 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonic acid

Properties

Molecular formula: C₁₁H₁₉F₃N₂O₃S
Molar mass: 316.34 g/mol
Exact mass: 316.1068 Da
logP: 1.94Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

460345-16-8

SMILES

CCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[O-]

InChIKey

RABFGPMWVQNDHI-UHFFFAOYSA-M

InChI

InChI=1S/C10H19N2.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1

Weigh it out

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

Work with 1-Hexyl-3-methylimidazolium trifluoromethanesulfonate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Triflic acid1493-13-6Free acid Lithium triflate33454-82-9Salt Copper(II) triflate34946-82-2Salt Silver trifluoromethanesulfonate2923-28-6Salt Zinc triflate54010-75-2Salt Scandium(III) trifluoromethanesulfonate144026-79-9Salt N-Fluoropyridinium triflate107263-95-6Salt 1-Butyl-3-methylimidazolium trifluoromethanesulfonate174899-66-2Salt 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate145022-44-2Salt Triphenylsulfonium triflate66003-78-9Salt Yttrium triflate52093-30-8Salt Diphenyliodonium triflate66003-76-7Salt

Similar compounds

1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide433337-23-671 % similar 1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-83-364 % similar 1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-560 % similar 1-Hexadecyl-3-methylimidazolium bromide132361-22-960 % similar 1-Decyl-3-methylimidazolium chloride171058-18-760 % similar 1-Decyl-3-methylimidazolium bromide188589-32-460 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-660 % similar 1-Methyl-3-N-octylimidazolium bromide61545-99-160 % similar

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

Elsewhere

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