1-Butyl-3-methylimidazolium hexafluorophosphate

HCID 2734174CAS 174501-64-5

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Grundinformationen

Standard-SMILES: CCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIKey: IXQYBUDWDLYNMA-UHFFFAOYSA-N
Summenformel: C8H15F6N2P
Durchschnittliche Molmasse: 284,18 g/mol
Monoisotopische Masse: 284,08770443

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1-Butyl-3-methylimidazolium hexafluorophosphate
IUPAC: 1-butyl-3-methylimidazol-3-ium hexafluorophosphate
Englischer Name: 1-Butyl-3-methylimidazolium hexafluorophosphate
Summenformel: C8H15F6N2P
Molmasse: 284.18

Namen und Synonyme

1-Butyl-3-methylimidazolium hexafluorophosphate174501-64-5BMIM hexafluorophosphateButylmethylimidazolium hexafluorophosphateBMI-PF 6DTXSID4047911ZGE3N4O8Q9LP-104DTXCID70278873-Butyl-1-methylimidazolium hexafluorophosphate1H-Imidazolium, 3-butyl-1-methyl-, hexafluorophosphate(1-) (1:1)NSC-746784

Weitere Namen anzeigen

1-butyl-3-methylimidazolium hexafluorophsphateSKL1399-3-methyLium hexafLCAS:174501-64-5JACS-174501-64-51-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPH1-BUTYL-3-METHYL-IMIDAZOLIUM HEXAFLUOROP

(bmim)(PF6)RefChem:431055678-095-91-Butyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate(V)BMIMPF61-Butyl-3-methylimidazoliumhexafluorophosphateMFCD030932951-n-Butyl-3-methylimidazolium hexafluorophosphate

Datenbank-Bezeichner

CAS: 174501-64-5
PubChem CID: 2734174
DTXSID: DTXSID4047911
ChEMBL: CHEMBL3184676
UNII: ZGE3N4O8Q9
EC Number: 678-095-9
Nikkaji: J3.798.247D

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 8,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 156

Physikochemische Eigenschaften

Schmelzpunkt: 6.5 °C · 6.5 °C
Siedepunkt: 340 °C · >340°C
Dichte: 1.38 g/mL · 1.38 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.41
Flammpunkt: 350 °C · >350°C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Acetone, Methanol
Aggregatzustand: Viscous Liquid
Wichte: 1.396 · 1.396
Farbe: Clear colorless to pale yellow
PH: 5 · 5 (H2O, 20℃)
Wasserlöslichkeit: Miscible with dichloromethane, chloroform, ethyl acetate. Immiscible with water, diethyl ether and hexane.
Merck: 14 · 14,1581
InChI: 1S/C8H15N2.F6P/c1-3-4-5-10-7-6-9(2)8-10;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKey: IXQYBUDWDLYNMA-UHFFFAOYSA-N
SMILES: F[P-](F)(F)(F)(F)F.CCCCn1cc[n+](C)c1
CAS Datenbank: 174501 · 174501-64-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 3-10
wgk: 3
tsca: No
hs_code: 29339900
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendenthose consisting of tetrafluoroborate, alkylsulfate, alkylsulfonate, carboxylate, or phosphate anions are hydrophilic and are completely dissolved in water. Dupont and coworkers first reported stable hydrophobic imidazolium salt, 1-butyl-3-methylimidazolium hexafluorophosphate ([C4mim][PF6]) in 1996. Since then, this salt has been used as a typical hydrophobic IL in many chemical reactions because its mixture with water forms a biphasic layer. Furthermore, this IL shows poor solubility in hexane or ether, which allows realization of an easy work-up process. However, [C4mim][PF6] was reported to be sensitive to the moisture at high temperature and produced hazardous hydrogen fluoride as it decomposed. Therefore, bis(trifluoromethanesulfonyl)amide (NTf2) salts are now recommended as the anion for preparing hydrophobic ILs.