2,2,2-Trifluoroethyl trifluoromethanesulfonate
Basic information
- CAS
6226-25-1- Standard SMILES
O=S(=O)(OCC(F)(F)F)C(F)(F)F- InChIKey
RTMMSCJWQYWMNK-UHFFFAOYSA-N- Molecular formula
- C3H2F6O3S
- Average molar mass
- 232.1 g/mol
- Monoisotopic mass
- 231.96288424
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 Ų
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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
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
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
540 records
Compound notes
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