2,2,2-Trifluoroethyl methanesulfonate
Properties
- Molecular formula
- C3H5F3O3S
- Molar mass
- 178.13 g/mol
- Exact mass
- 177.9911 Da
- Boiling point
- 54–55 °C
- logP
- 0.52Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302+H332 Harmful if swallowed or if inhaled39.4% of notifiers
- H302 Harmful if swallowed39.4% of notifiers
- H314 Causes severe skin burns and eye damage60.6% of notifiers
- H317 May cause an allergic skin reaction39.4% of notifiers
- H332 Harmful if inhaled39.4% of notifiers
Aggregated from 71 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, P501
Identifiers
CAS number
25236-64-0SMILES
CS(=O)(=O)OCC(F)(F)FInChIKey
ICECLJDLAVVEOW-UHFFFAOYSA-NInChI
InChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Ethanol, 2,2,2-trifluoro-, 1-methanesulfonate
- Ethanol, 2,2,2-trifluoro-, methanesulfonate
- 2,2,2-Trifluoroethyl methylsulfonate
- 2,2,2-Trifluoroethyl mesylate
- Methanesulfonic acid 2,2,2-trifluoroethyl ester
Work with 2,2,2-Trifluoroethyl methanesulfonate
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-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate160969-03-951 % similar
2,2,2-Trifluoroethyl trifluoromethanesulfonate6226-25-150 % similar
2,2,2-Trifluoroethyl trichloromethanesulfonate23199-56-647 % similar
Busulfan55-98-146 % similar
Ethyl methanesulfonate62-50-046 % similar
2,2,2-Trifluoroethyl p-toluenesulfonate433-06-742 % similar
Butyl methanesulfonate1912-32-940 % similar
2,2,2-Trifluoroethyl perfluorobutylsulfonate79963-95-440 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.