2,2,2-Trifluoroethyl trichloromethanesulfonate

C₃H₂Cl₃F₃O₃SCAS 23199-56-6281.45 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonate ester

Properties

Molecular formula: C₃H₂Cl₃F₃O₃S
Molar mass: 281.45 g/mol
Exact mass: 279.8742 Da
Boiling point: 84–86.8 °C (at 20 Torr)
logP: 2.22Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled20% of notifiers
H301 Toxic if swallowed20% of notifiers
H311 Toxic in contact with skin20% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H331 Toxic if inhaled20% of notifiers
H351 Suspected of causing cancer20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P361+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

23199-56-6

SMILES

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

InChIKey

GOIWZZQXWJVDOG-UHFFFAOYSA-N

InChI

InChI=1S/C3H2Cl3F3O3S/c4-3(5,6)13(10,11)12-1-2(7,8)9/h1H2

Weigh it out

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

Names and synonyms

5 names

Methanesulfonic acid, 1,1,1-trichloro-, 2,2,2-trifluoroethyl ester
Methanesulfonic acid, trichloro-, 2,2,2-trifluoroethyl ester
Ethanol, 2,2,2-trifluoro-, trichloromethanesulfonate
2,2,2-Trifluoroethyl trichloromethanesulphonat
2,2,2-Trifluoroethyl trichloromethanesulphonate

Work with 2,2,2-Trifluoroethyl trichloromethanesulfonate

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 trifluoromethanesulfonate6226-25-163 % similar 2,2,2-Trifluoroethyl perfluorobutylsulfonate79963-95-450 % similar 2,2,2-Trifluoroethyl methanesulfonate25236-64-047 % similar 2,2,2-Trifluoroethyl p-toluenesulfonate433-06-736 % similar 1,1′-Oxybis[2,2,2-trifluoroethane]333-36-835 % similar Ethyl trifluoromethanesulphonate425-75-233 % similar 2,2,2-Trifluoroethanesulfonyl chloride1648-99-332 % similar 2,2,2-Trifluoroethyl formate32042-38-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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