2,2,2-Trifluoroethyl trifluoromethanesulfonate (HCID 80366)

Names & identifiers

Preferred name: 2,2,2-Trifluoroethyl trifluoromethanesulfonate
IUPAC: 2,2,2-trifluoroethyl trifluoromethanesulfonate
English name: 2,2,2-Trifluoroethyl trifluoromethanesulfonate
Molecular formula: C3H2F6O3S
Molecular weight: 232.1

Names & synonyms

2,2,2-Trifluoroethyl trifluoromethanesulfonateRefChem:440556458-390-7612-977-66226-25-12,2,2-Trifluoroethyltrifluoromethanesulfonate2,2,2-Trifluoroethyl triflateMethanesulfonic acid, trifluoro-, 2,2,2-trifluoroethyl esterMFCD00671579Trifluoromethanesulfonic Acid 2,2,2-Trifluoroethyl Ester2,2,2-trifluoroethyltrifluoromethanesulphonate2,2,2-trifluoroethyl trifluoromethanesulphonate

Show more names

TFOL-TF2,2,2-Trifluoroethyl Triflante2,2,2-Trifluoroethyl trifluoromethanesulf2-Trifluoroethyl trifluoromethanesulfonate2,2,2-Trifluoroethytrifluoromethanesulfonate2,2,2-Trifluoroethyl trifluoromethanesulfote2,2,2-Trifluoroethyl trifluoroMethylsulfonate

2,2,2-trifluoroethyl trifluoromethane-sulfonate2,2,2-trifluoroethyl trifluoromethane sulfonateTrifluoromethanesulfonic Acid 2,2,2-Trifluoroethyl Ester; 2,2,2-Trifluoroethanol Trifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethylsulfonate;Trifluoroethyltriflatetrifluoroethyl triflateCF3CH2OTftrifluoroethanol triflateCF3CH2OSO2CF3

Database identifiers

CAS: 6226-25-1
PubChem CID: 80366
DTXSID: DTXSID1073365
UNII: KXY6L2J6TQ
EC Number: 458-390-7、612-977-6
Nikkaji: J969.263K

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 9
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 254

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Boiling point: 89 · 89-91°C
Density: 1 · 1,61 g/cm3
refractive index: 1.3037 · 1.3037
RTECS: 2775000 · PB2775000
Flash point: 110 ° · >110°(230°F)
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol (Slightly)
form: Liquid
color: Colorless to yellow
Water Solubility: Slightly soluble in water.
Sensitive: 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 · 6226-25-1(CAS DataBase Reference)
EPA Substance Registry System: 2 · Methanesulfonic acid, trifluoro-, 2,2,2-trifluoroethyl ester (6226-25-1)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H314-H330
Precautionary statements: 260 · P260-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Hazard Codes: Xi,T,C
Risk Statements: 36 · 36/37/38-34-23/25
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · 3265
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: TOXIC, CORROSIVE
PackingGroup: Ⅱ
HS Code: 29055900 · 29055900
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 InhalationAcute · Acute Tox. 2 InhalationAcute Tox. 3 OralSkin Corr. 1B
REACH Registrations: Active
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301 (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.

Danger

H226 (14.3%): Flammable liquid and vapor [Warning Flammable liquids]

Hazard information

Regulatory InformationStatus: Active Update: 19-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34098

Hazard Classes and Categories · 2 items

Flam. Liq. 3 (14.3%)

Acute Tox. 3 (85.7%)

Safety data

wgk: 3
ridadr: 3265
hs_code: 29055900
risk_code: 36/37/38-34-23/25
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xi,T,C
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: Ⅱ
Hazard statements: H301-H314-H330
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 3 OralSkin Corr. 1B
Precautionary statements: P260-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 3 items

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

Uses2,2,2-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.

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