1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium Hexafluorophosphate

HCID 2736652

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Basic information

CAS: 135540-11-3
Standard SMILES: ClC(N1CCCC1)=[N+]1CCCC1.F[P-](F)(F)(F)(F)F
InChIKey: NHEGCUSBUWGOQM-UHFFFAOYSA-N
Molecular formula: C9H16ClF6N2P
Average molar mass: 332.65 g/mol
Monoisotopic mass: 332.06438214

Names & identifiers

Preferred name: 1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium Hexafluorophosphate
IUPAC: 1-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]pyrrolidine hexafluorophosphate
English name: 1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium hexafluorophosphate
Molecular formula: C9H16ClF6N2P
Molecular weight: 332.66

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

Topological polar surface area: 6.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 153 · 153-156 °C
storage temp.: 2 · 2-8°C
solubility: almost transparency in Acetonitrile
form: Powder or Solid
color: White to off-white
Sensitive: Moisture & Light Sensitive
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 DataBase Reference: 135540 · 135540-11-3(CAS DataBase Reference)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37
WGK Germany: 3 · 3
F: 8 · 8-10-21
Hazard Note: Irritant
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 8-10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

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