Ethyl trifluoromethanesulphonate

C₃H₅F₃O₃SCAS 425-75-2178.13 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonate ester

Properties

Molecular formula: C₃H₅F₃O₃S
Molar mass: 178.13 g/mol
Exact mass: 177.9911 Da
Boiling point: 115 °C
logP: 0.87Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed37.5% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage37.5% of notifiers
H341 Suspected of causing genetic defects34.7% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

425-75-2

SMILES

CCOS(=O)(=O)C(F)(F)F

InChIKey

UVECLJDRPFNRRQ-UHFFFAOYSA-N

InChI

InChI=1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3

Weigh it out

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

Names and synonyms

7 names

Ethyl 1,1,1-trifluoromethanesulfonate
Methanesulfonic acid, 1,1,1-trifluoro-, ethyl ester
Methanesulfonic acid, trifluoro-, ethyl ester
Ethyl trifluoromethanesulfonate
Ethyl triflate
Ethyl trifluoromethylsulfonate
Trifluoromethanesulfonic acid ethyl ester

Work with Ethyl trifluoromethanesulphonate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2,2-Trifluoroethyl trifluoromethanesulfonate6226-25-156 % similar (Trimethylsilyl)methyl trifluoromethanesulfonate64035-64-955 % similar 2,2-Difluoroethyl trifluoromethanesulfonate74427-22-852 % similar Methyl trifluoromethanesulfonate333-27-750 % similar Trifluoromethanesulfonic anhydride358-23-650 % similar Triethylsilyl 1,1,1-trifluoromethanesulfonate79271-56-050 % similar Triisopropylsilyl trifluoromethanesulfonate80522-42-545 % similar Trimethylsilyl trifluoromethanesulfonate27607-77-845 % similar

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

Same formula

2,2,2-Trifluoroethyl methanesulfonate25236-64-0

Elsewhere

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