2,2,2-Trifluoroethyl trifluoromethanesulfonate

C₃H₂F₆O₃SCAS 6226-25-1232.10 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonate ester

Properties

Molecular formula: C₃H₂F₆O₃S
Molar mass: 232.10 g/mol
Exact mass: 231.9629 Da
Boiling point: 89–91 °C (at 740 Torr)
logP: 1.41Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed85.7% of notifiers
H314 Causes severe skin burns and eye damage86.8% of notifiers
H315 Causes skin irritation12.1% of notifiers
H319 Causes serious eye irritation12.1% of notifiers
H330 Fatal if inhaled85.7% of notifiers
H335 May cause respiratory irritation12.1% of notifiers

Aggregated from 91 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

6226-25-1

SMILES

O=S(=O)(OCC(F)(F)F)C(F)(F)F

InChIKey

RTMMSCJWQYWMNK-UHFFFAOYSA-N

InChI

InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2

Weigh it out

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

Names and synonyms

6 names

Methanesulfonic acid, 1,1,1-trifluoro-, 2,2,2-trifluoroethyl ester
Methanesulfonic acid, trifluoro-, 2,2,2-trifluoroethyl ester
Ethanol, 2,2,2-trifluoro-, trifluoromethanesulfonate
2,2,2-Trifluoroethyl triflate
2,2,2-Trifluoroethyl trifluoromethylsulfonate
Trifluoromethanesulfonic acid 2,2,2-trifluoroethyl ester

Work with 2,2,2-Trifluoroethyl 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

Similar compounds

2,2,2-Trifluoroethyl trichloromethanesulfonate23199-56-663 % similar Ethyl trifluoromethanesulphonate425-75-256 % similar 2,2,2-Trifluoroethyl perfluorobutylsulfonate79963-95-453 % similar 2,2-Difluoroethyl trifluoromethanesulfonate74427-22-852 % similar 2,2,2-Trifluoroethyl methanesulfonate25236-64-050 % similar Trifluoromethanesulfonic anhydride358-23-650 % similar (Trimethylsilyl)methyl trifluoromethanesulfonate64035-64-950 % similar Methyl trifluoromethanesulfonate333-27-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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