1-butyl-3-(pyridin-2-ylmethyl)-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 140216
• Molecular Formular: C13H18F6N3P
• Molecular Mass: 361.2663002
• Monoisotopic Mass: 361.11425354
• SMILES: CCCCn1cc[n+](c1)Cc1ccccn1.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCCCn1cc[n+](c1)Cc1ccccn1
• InChI: InChI=1S/C13H18N3.F6P/c1-2-3-8-15-9-10-16(12-15)11-13-6-4-5-7-14-13;1-7(2,3,4,5)6/h4-7,9-10,12H,2-3,8,11H2,1H3;/q+1;-1
• InChIKey: LYRTZSJBJXWSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-(pyridin-2-ylmethyl)-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 3-butyl-1-(pyridin-2-ylmethyl)imidazol-1-ium hexafluorophosphate
• Synonyms: 1-Butyl-3-(2-pyridinylmethyl)-1H-imidazolium hexafluorophosphate; 1-丁基-3-(2-吡啶基甲基)-1H-咪唑鎓六氟磷酸盐

Database IDs

• CAS Number: 873788-09-1
• MDL Number: MFCD09265040
• PubChem SID: 162234460; 24885019
• PubChem CID: 16218216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.5578432
• LogD (pH = 7.4): -1.5577066
• Log P: -1.5577048
• Molar Refractivity: 64.6598 cm^3
• Polarizability: 25.133076 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134 °F
• Density: 1.303 g/mL at 25 °C
• Refractive Index: n/D 1.4726

Safety Information

• UN Number: 1993
• Hazard Class: 3
• Packing Group: 3
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Impurities: ≤5% Toluene
• Empirical Formula (Hill Notation): C13H18F6N3P

DETAILS

Sigma Aldrich - 669121

Packaging
500 mg in glass bottle
Application
Reactant for synthesis of rhodium and iridium catalysts1