2,2,2-Trifluoroethyl p-toluenesulfonate

C₉H₉F₃O₃SCAS 433-06-7254.22 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonate ester

Properties

Molecular formula: C₉H₉F₃O₃S
Molar mass: 254.22 g/mol
Exact mass: 254.0224 Da
Melting point: 41 °C
Boiling point: 87–92 °C (at 0.1 Torr)
logP: 2.26Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 46 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

433-06-7

SMILES

Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1

InChIKey

IGKCQDUYZULGBM-UHFFFAOYSA-N

InChI

InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

10 names

Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
2,2,2-Trifluoroethyl 4-toluenesulfonate
NSC 77401
p-Toluenesulfonic acid 2,2,2-trifluoroethyl ester
Toluene-4-sulfonic acid 2,2,2-trifluoroethyl ester
2,2,2-Trifluoroethyl 4-methylbenzenesulfonate
2,2,2-Trifluoroethanol 4-methylbenzenesulfonate
Ethanol, 2,2,2-trifluoro-, p-toluenesulfonate
Ethanol, 2,2,2-trifluoro-, 4-methylbenzenesulfonate
2,2,2-Trifluoroethyl tosylate

Work with 2,2,2-Trifluoroethyl p-toluenesulfonate

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

2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate786-31-268 % similar Ethylene glycol ditosylate6315-52-264 % similar 1,3-Propanediol ditosylate5469-66-960 % similar Ethyl p-toluenesulfonate80-40-060 % similar 2-Methoxyethyl p-toluenesulfonate17178-10-859 % similar 2-Fluoroethyl p-toluenesulfonate383-50-659 % similar Triethylene glycol ditosylate19249-03-758 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook