Pentafluorophenyl Trifluoroacetate

HCID 4327891

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Grundinformationen

CAS: 14533-84-7
Standard-SMILES: O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIKey: VCQURUZYYSOUHP-UHFFFAOYSA-N
Summenformel: C8F8O2
Durchschnittliche Molmasse: 280,07 g/mol
Monoisotopische Masse: 279,977055

Namen und Bezeichner

Bevorzugter Name: Pentafluorophenyl Trifluoroacetate
IUPAC: (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate
Englischer Name: Pentafluorophenyl trifluoroacetate
Summenformel: C8F8O2
Molmasse: 280.07

Namen und Synonyme

Pentafluorophenyl trifluoroacetate14533-84-7DTXSID60401978RefChem:859818DTXCID40352833629-320-4Perfluorophenyl 2,2,2-trifluoroacetateTrifluoroacetic acid pentafluorophenyl ester(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetateMFCD00134438C8F8O2pentafluorophenyltrifluoroacetate

Weitere Namen anzeigen

PFP-O-TFApentafluorophenyl trifloroacetateTFA-OPFPPentafluoropfenyl TrifluoroacetatePentafluorophenylTrifluoroacetate>Pentafluorophenyl trifluoroacetate 98%

Acetic acid, 2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl esterPentafluorphenyl trifluoracetateAcetic acid, trifluoro-, pentafluorophenyl esterAcetic acid,2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl esterSCHEMBL40376pentafluorophenyl trifluoracetatepentafluorphenyl trifluoroacetateCS0054

Datenbank-Bezeichner

CAS: 14533-84-7
PubChem CID: 4327891
DTXSID: DTXSID60401978
EC Number: 629-320-4
Nikkaji: J1.198.603J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 303

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physikochemische Eigenschaften

Schmelzpunkt: 4 °C · 4°C(lit.)
Siedepunkt: 122 · 122-123 °C (lit.)
Dichte: 1.63 g/mL · 1.63 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.368(lit.)
Flammpunkt: 126 °F · 126 °F
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
Aggregatzustand: Oil
Farbe: Clear colorless
Wichte: 1.63 · 1.630
Wasserlöslichkeit: 122.5 °Cat760mmHg · Soluble in water at 122.5°Cat760mmHg.
BRN: 2003848 · 2003848
Major Application: peptide synthesis
InChI: InChI=1S/C8F8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16
InChIKey: VCQURUZYYSOUHP-UHFFFAOYSA-N
SMILES: C(OC1=C(F)C(F)=C(F)C(F)=C1F)(=O)C(F)(F)F
CAS Datenbank: 14533 · 14533-84-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29159000
risk_code: 10-36/37/38
hazard_code: Xi,F
safety_code: 16-26-36
hazard_class: 3.2
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenPentafluorophenyl trifluoroacetate can be used:In the esterification of 2′-carboxyrhodamine dye to form pentafluorophenyl ester as a single isomer.As an acylating agent and a coupling agent for the peptide-type coupling of N-substituted glycine oligomers.In the synthesis of pentafluorophenyl thiophene-3-acetate (PFPTA) by reacting with 3-thiopheneacetic acid.