Phenyl Trifluoromethanesulfonate

HCID 548641CAS 17763-67-6

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Grundinformationen

Standard-SMILES: O=S(=O)(Oc1ccccc1)C(F)(F)F
InChIKey: GRJHONXDTNBDTC-UHFFFAOYSA-N
Summenformel: C7H5F3O3S
Durchschnittliche Molmasse: 226,17 g/mol
Monoisotopische Masse: 225,99114968

Namen und Bezeichner

Bevorzugter Name: Phenyl Trifluoromethanesulfonate
IUPAC: phenyl trifluoromethanesulfonate
Englischer Name: Phenyl trifluoromethanesulfonate
Summenformel: C7H5F3O3S
Molmasse: 226.17

Namen und Synonyme

Phenyl trifluoromethanesulfonate17763-67-6DTXSID40338354RefChem:369723DTXCID00289439628-760-4Phenyl triflateMFCD00192399Methanesulfonic acid, 1,1,1-trifluoro-, phenyl esterMethanesulfonic acid, trifluoro-, phenyl esterphenyltrifluoromethanesulfonateSCHEMBL780030

Weitere Namen anzeigen

Phenol triflatePhenol trifluoromethanesulfonateTrifluoromethylsulfonyloxybenzenePhenyl rifluoromehanesulfonae, 98%PhenylTrifluoromethanesulfonate>Phenyl trifluoromethanesulfonate 98%

Trifluoromethanesulfonic Acid Phenyl EsterPhenyl trifluoromethanesulfonate #AKOS025213101FS-4226trifluoro-methanesulfonic acid phenyl esterD92162SCHEMBL23829SCHEMBL499083

Datenbank-Bezeichner

CAS: 17763-67-6
PubChem CID: 548641
DTXSID: DTXSID40338354
EC Number: 628-760-4
Nikkaji: J322.743J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 51,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 272

Physikochemische Eigenschaften

Siedepunkt: 99 · 99-100 °C/60 mmHg (lit.)
Dichte: 1.396 g/mL · 1.396 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.435(lit.)
Flammpunkt: 160 °F · 160 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
InChI: InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
InChIKey: GRJHONXDTNBDTC-UHFFFAOYSA-N
SMILES: C(F)(F)(F)S(OC1=CC=CC=C1)(=O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (97.5%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2927 6.1/PG 2
hs_code: 29049090
risk_code: 36/37/38-34-24/25
hazard_code: T
safety_code: 26-36-45-36/37/39
hazard_class: 6.1, 8
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenPhenyl trifluoromethanesulfonate (phenyl triflate) may be used in the following studies:As an arylating agent for the asymmetric α-arylation of ketones catalyzed by Pd(dba)2 and difluorphos.As a reactant in the one pot synthesis of carbazoles by palladium-catalyzed N-arylation of anilines with phenyl triflate followed by oxidative coupling.Synthesis of N-(2,6-diarylbenzoyl)anilines by diarylation of benzanilides with phenyl triflate in the presence of palladium-based catalyst.As an arylating agent in the synthesis of (R)-2-phenyl-2,3-dihydrofuran by the arylation of 2,3-dihydrofuran.

Darstellung · 1 Eintrag

synthetischeSynthesis of Phenyl trifluoromethanesulfonate: The reaction of phenol (1.00 g, 10.6 mmol) with triflic anhydride as outlined in the general procedure provided phenyl trifluoromethanesulfonate as colorless oil (0.73 g, 30%).1H NMR (400 MHz, CDCl3) δ 7.50 – 7.42 (m, 2H), 7.41 – 7.36 (m, 1H), 7.32 – 7.24 (m, 2H).