2,2-Difluoroethyl trifluoromethanesulfonate

HCID 2774089CAS 74427-22-8

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Grundinformationen

Standard-SMILES: O=S(=O)(OCC(F)F)C(F)(F)F
InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N
Summenformel: C3H3F5O3S
Durchschnittliche Molmasse: 214,11 g/mol
Monoisotopische Masse: 213,97230606

Namen und Bezeichner

Bevorzugter Name: 2,2-Difluoroethyl trifluoromethanesulfonate
IUPAC: 2,2-difluoroethyl trifluoromethanesulfonate
Englischer Name: 2,2-Difluoroethyl trifluoromethanesulfonate
Summenformel: C3H3F5O3S
Molmasse: 214.11

Namen und Synonyme

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

Weitere Namen anzeigen

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

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

Datenbank-Bezeichner

CAS: 74427-22-8
PubChem CID: 2774089
DTXSID: DTXSID30378880
EC Number: 674-866-9
Nikkaji: J969.265G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 51,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 223

Physikochemische Eigenschaften

Siedepunkt: 118 · 118-120°C
Dichte: 1.615 · 1.6150
Brechungsindex: 1.33 · 1.3300-1.3340
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: clear liquid
Farbe: 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 chemische Informationen: 2 · 2,2-Difluoroethyl triflate (74427-22-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

Sicherheitsdaten

ridadr: 2810
hs_code: 29159000
risk_code: 20/21/22-36/37/38-23/24/25
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 23-26-36-63-45-36/37/39
hazard_class: IRRITANT-HARMFUL
packing_group: II

Chemie und Industrie

Anwendungen

Verwenden2,2-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.