CAS 74427-22-8 2,2-Difluoroethyl trifluoromethanesulfonate (HCID 2774089)

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Basic information

CAS: 74427-22-8
Standard SMILES: O=S(=O)(OCC(F)F)C(F)(F)F
InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N
Molecular formula: C3H3F5O3S
Average molar mass: 214.11 g/mol
Monoisotopic mass: 213.97230606

Names & identifiers

Preferred name: 2,2-Difluoroethyl trifluoromethanesulfonate
IUPAC: 2,2-difluoroethyl trifluoromethanesulfonate
English name: 2,2-Difluoroethyl trifluoromethanesulfonate
Molecular formula: C3H3F5O3S
Molecular weight: 214.11

Names & synonyms

2,2-difluoroethyl trifluoromethanesulfonateRefChem:441162674-866-974427-22-82,2-Difluoroethyl triflateMFCD020933422,2-difluoroethyltrifluoromethanesulphonatetrifluoromethanesulfonic acid 2,2-difluoroethyl ester2,2-difluoroethyl trifluoromethanesulphonateDTXSID30378880Methanesulfonic acid,1,1,1-trifluoro-, 2,2-difluoroethyl ester2,2-difluoroethyltrifluoromethanesulfonate

Show more names

DK883DKSI046DKFELEX02352,2-Difluoro-ethyl 1,1,1- triflate2-DIFLUOROETHYL TRIFLUOROMETHANESULFONATE2,2-Difluoroethyltrifluoromethanesulphonate98%

C3H3F5O3Sdifluorethyltriflatedifluoroethyl triflateMethanesulfonic acid, trifluoro-, 2,2-difluoroethyl esterSCHEMBL145453SBB094915AKOS005762882CS-W023132

Database identifiers

CAS: 74427-22-8
PubChem CID

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 223

Physicochemical properties

Boiling point: 118 · 118-120°C
Density: 1.615 · 1.6150
refractive index: 1.33 · 1.3300-1.3340
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
form: clear liquid
color: Colorless to Light yellow
InChI: InChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2
InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N
SMILES: C(F)(F)(F)S(OCC(F)F)(=O)=O
EPA Substance Registry System: 2 · 2,2-Difluoroethyl triflate (74427-22-8)
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 226 · H226-H290-H314
Precautionary statements: 210 · P210-P233-P234-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P403+P235-P405-P406-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H312+H332 (88.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

Safety data

ridadr: 2810
hs_code: 29159000
risk_code: 20/21/22-36/37/38-23/24/25
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 23-26-36-63-45-36/37/39
hazard_class: IRRITANT-HARMFUL
packing_group: II
Hazard statements: H226-H290-H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P210-P233-P234-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P403+P235-P405-P406-P501

Chemistry & industry

Applications

Uses2,2-Difluoroethyl Triflate is used to prepare kinesin spindle protein inhibitors for treatment of taxane-refractory cancer. It is also used to synthesize MexAB-OprM specific efflux pump inhibitors in Pseudomonas aeruginosa.