1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium Hexafluorophosphate

HCID 2736652CAS 135540-11-3

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Grundinformationen

Standard-SMILES: ClC(N1CCCC1)=[N+]1CCCC1.F[P-](F)(F)(F)(F)F
InChIKey: NHEGCUSBUWGOQM-UHFFFAOYSA-N
Summenformel: C9H16ClF6N2P
Durchschnittliche Molmasse: 332,65 g/mol
Monoisotopische Masse: 332,06438214

Namen und Bezeichner

Bevorzugter Name: 1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium Hexafluorophosphate
IUPAC: 1-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]pyrrolidine hexafluorophosphate
Englischer Name: 1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium hexafluorophosphate
Summenformel: C9H16ClF6N2P
Molmasse: 332.66

Namen und Synonyme

1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium HexafluorophosphateRefChem:427438626-993-6135540-11-3PyClUChlorodipyrrolidinocarbenium hexafluorophosphate1-(Chloro(pyrrolidin-1-yl)methylene)pyrrolidin-1-ium hexafluorophosphate(V)MFCD00191333Chloro-N,N,N',N'-bis(tetramethylene)formamidinium hexafluorophosphateAS-110841-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]pyrrolidine;hexafluorophosphateN,N,N',N'-Bis(tetramethylene)chloroformamidinium hexafluorophosphate

Weitere Namen anzeigen

PyCIUN,N,N,N-bis(N,N,N,N-bis(tetramethylene)*chloroformamidinium1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium1-(Chloro-1-pyrrolidinylmethylene)pyrrolidiniumhechloro-n,n,n’,n’-bis(tetramethylene)formamidiniumpf6Chlorodipyrrolidinocarbenium hexafluorophosphate(PyCIU)

PYCIU, Chlorodipyrrolidinocarbenium hexafluorophosphate1-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]pyrrolidine hexafluorophosphatechloro-dipyrrolidinocarbenium hexafluorophosphatePyClU ChlorodipyrrolidinocarbeniuM hexafluorophosphateSCHEMBL20578267SCHEMBL31616476DTXSID80371508AKOS015901338

Datenbank-Bezeichner

CAS: 135540-11-3
PubChem CID: 2736652
DTXSID: DTXSID80371508
EC Number: 626-993-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 6,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 19
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 153 · 153-156 °C
storage temp.: 2 · 2-8°C
Löslichkeit: almost transparency in Acetonitrile
Aggregatzustand: Powder or Solid
Farbe: White to off-white
BRN: 7898575 · 7898575
Major Application: peptide synthesis
InChI: InChI=1S/C9H16ClN2.F6P/c10-9(11-5-1-2-6-11)12-7-3-4-8-12;1-7(2,3,4,5)6/h1-8H2;/q+1;-1
InChIKey: NHEGCUSBUWGOQM-UHFFFAOYSA-N
SMILES: [P+5]([F-])([F-])([F-])([F-])([F-])[F-].C(=[N+]1/CCCC/1)(/N1CCCC1)\Cl
CAS Datenbank: 135540 · 135540-11-3(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 42 reports by companies from 5 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: 8-10-21
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenReactant for: Enantioselective desymmetrization of meso-asiridines Peptide couplingReagent for: Heterocyclization of chloroformamidinium salts Oxidative insertion for palladium and nickel catalyst synthesis