2-chloro-1,3-dimethylimidazolidin-1-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 798483
• Molecular Formular: C5H12ClF6N2P
• Molecular Mass: 280.5793602
• Monoisotopic Mass: 280.03308202
• SMILES: [P-](F)(F)(F)(F)(F)F.[NH+]1(C(N(CC1)C)Cl)C
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN1CC[NH+](C1Cl)C
• InChI: InChI=1S/C5H11ClN2.F6P/c1-7-3-4-8(2)5(7)6;1-7(2,3,4,5)6/h5H,3-4H2,1-2H3;/q;-1/p+1
• InChIKey: XKXZSFMBPZQGIH-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dimethylimidazolidin-1-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 2-chloro-1,3-dimethylimidazolidin-1-ium hexafluorophosphate
• Synonyms: 2-chloro-1,3-dimethylimidazolidinium hexafluorophosphate

Database IDs

• CAS Number: 101385-69-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0636251
• LogD (pH = 7.4): 1.0637745
• Log P: 1.0637764
• Molar Refractivity: 47.0138 cm^3
• Polarizability: 14.057681 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%