2,2,2-Trifluoroethyl trifluoromethanesulfonate

2,2,2-TRIFLUOROETHYL TRIFLATE · 2,2,2-TRIFLUOROETHYL TRIFLUOROMETHANESULPHONATE · TFOL-TF · TRIFLUOROMETHANESULFONIC ACID 2,2,2-TRIFLUOROETHYL ESTER · 2,2,2-Trifluoroethyl Triflante · 2,2,2-Trifluoroethyl trifluoromethanesulf · 2-Trifluoroethyl trifluoromethanesulfonate · 2,2,2-Trifluoroethytrifluoromethanesulfonate

https://huagongshe.com/en/chemical/80366

2,2,2-Trifluoroethyl trifluoromethanesulfonate molecular structure

Identifiers & Physical Properties

CAS No.	6226-25-1
Molecular formula	C3H2F6O3S
Average molar mass	232.1 g/mol
Monoisotopic mass	231.96288424 g/mol
SMILES	O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIKey	RTMMSCJWQYWMNK-UHFFFAOYSA-N
PubChem CID	80366
EC No.	458-390-7
DTXSID	DTXSID1073365

Chemical & Physical Properties

XLogP	2
Topological polar surface area	51.8
Hydrogen bond donors	0
Hydrogen bond acceptors	9
Rotatable bonds	2
Heavy atoms	13
Formal charge	0
Complexity	254
PFAS	PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Boiling point	89-91°C
Density	1,61 g/cm3
Refractive index	1.3037
RTECS number	PB2775000
Flash point	>110°(230°F)
Storage conditions	2-8°C
Solubility	Chloroform, Methanol (Slightly)Slightly soluble in water.
Physical state	Liquid
Color	Colorless to yellow
Sensitivity	Moisture Sensitive
InChI	InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
InChIKey	RTMMSCJWQYWMNK-UHFFFAOYSA-N
SMILES	C(F)(F)(F)S(OCC(F)(F)F)(=O)=O
CAS DataBase Reference	6226-25-1(CAS DataBase Reference)
EPA Substance Registry System	Methanesulfonic acid, trifluoro-, 2,2,2-trifluoroethyl ester (6226-25-1)
UNSPSC Code	12352101
NACRES	NA.22
GHS pictogram	GHS05,GHS06
Signal word	Danger
GHS hazard statements	H301-H314-H330
GHS precautionary statements	P260-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Hazard symbols	Xi,T,C
Risk statements (R)	36/37/38-34-23/25
Safety statements (S)	26-36/37/39-45
UN transport number	3265
Water hazard class (WGK)	3
Hazard Note	Irritant
Hazard class	TOXIC, CORROSIVEAcute Tox. 2 InhalationAcute Tox. 3 OralSkin Corr. 1B
Packing group	Ⅱ
Customs code	29055900
Storage class	6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
REACH registrations	Active
Limited quantities	100ml (liquid) or 0.5 Kg (solid)
Excepted quantities	Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & Regulations

GHS classification	DangerH301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 91 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226 (14.3%): Flammable liquid and vapor [Warning Flammable liquids]
Regulatory information	Status: Active Update: 19-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34098
Hazard Classes and Categories	Flam. Liq. 3 (14.3%)Acute Tox. 3 (85.7%)
Water hazard class (WGK)	3
UN transport number	3265
Customs code	29055900
Risk statements (R)	36/37/38-34-23/25
Signal word	Danger
GHS pictogram	GHS05,GHS06
Hazard symbols	Xi,T,C
hazard_note	Irritant
Safety statements (S)	26-36/37/39-45
Hazard class	8Acute Tox. 2 InhalationAcute Tox. 3 OralSkin Corr. 1B
Storage class	6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Packing group	Ⅱ
GHS hazard statements	H301-H314-H330
Limited quantities	100ml (liquid) or 0.5 Kg (solid)

Applications & Uses

Uses

A fluorine-containing alkyl alkanesulfonate with cyctotoxity towards cultured leukemia L1210 cells.

Uses

2,2,2-Trifluoroethyl trifluoromethanesulfonate is a powerful trifluoroethylating agent which is useful for synthesis of fluorinated amino acids. It is used as a reagent in thenantioselective preparation of cyclic N-aryl hydroxamic acids via phase-transfer catalyzed alkylation of nitrobenzyl bromides to give nirophenylalanines.

Uses

Reagent used in thenantioselective preparation of cyclic N-aryl hydroxamic acids via phase-transfer catalyzed alkylation of nitrobenzyl bromides to give nirophenylalanines