2,2,2-Trifluoroethyl trifluoromethanesulfonate - CAS 6226-25-1

Catalog:	BB031491
Product Name:	2,2,2-Trifluoroethyl trifluoromethanesulfonate
CAS:	6226-25-1
Synonyms:	2,2,2-trifluoroethyl trifluoromethanesulfonate

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Computed Properties

IUPAC Name:	2,2,2-trifluoroethyl trifluoromethanesulfonate
Description:	A fluorine-containing alkyl alkanesulfonate with cyctotoxity towards cultured leukemia L1210 cells.
Molecular Weight:	232.10
Molecular Formula:	C3H2F6O3S
Canonical SMILES:	C(C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI:	InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
InChI Key:	RTMMSCJWQYWMNK-UHFFFAOYSA-N
Boiling Point:	102.8 ℃ at 760 mmHg
Purity:	> 95.0 % (GC)
Density:	1.61 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00671579
LogP:	2.49570

Publication Number	Title	Priority Date
CN-113506868-A	Nonmetal-doped hard carbon negative electrode material and preparation method thereof	20210628
WO-2021209383-A1	Herbicidal compounds	20200417
WO-2021209481-A1	Indazole derivatives	20200416
WO-2021209485-A1	Benzimidazole derivatives	20200416
WO-2021209552-A1	Pyrazolo[1,5-d][1,2,4]triazine-5(4h)-acetamides as inhibitors of the nlrp3 inflammasome pathway	20200415

PMID	Publication Date	Title	Journal
14747086	20040201	Experimental and theoretical vibrational study of 2,2,2-trifluoroethyl trifluoromethanesulfonate, CF3SO2OCH2CF3	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H226 (25%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P201, P202, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P281, P284, P301+P310, P301+P330+P331, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P308+P313, P310, P312, P320, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	254
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.96288407
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	231.96288407
Rotatable Bond Count:	2
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2