2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 139197
• Molecular Formular: C5H10F7N2P
• Molecular Mass: 262.1088834
• Monoisotopic Mass: 262.0469825
• SMILES: CN1CC[N+](=C1F)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN1CC[N+](=C1F)C
• InChI: InChI=1S/C5H10FN2.F6P/c1-7-3-4-8(2)5(7)6;1-7(2,3,4,5)6/h3-4H2,1-2H3;/q+1;-1
• InChIKey: HZQRHQLFHYEODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 2-fluoro-1,3-dimethyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
• Synonyms: 1,3-Dimethyl-2-fluoroimidazolidinium hexafluorophosphate; DFIH; 2-Fluoro-1,3-dimethylimidazolidinium hexafluorophosphate; 2-氟-1,3-二甲基咪唑啉六氟磷酸盐

Database IDs

• CAS Number: 164298-27-5
• MDL Number: MFCD01863767
• PubChem SID: 24850473; 162233445
• PubChem CID: 10945225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.1660523
• LogD (pH = 7.4): -3.1660523
• Log P: -3.1660523
• Molar Refractivity: 41.8317 cm^3
• Polarizability: 11.128039 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-167 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CE)
• Empirical Formula (Hill Notation): C5H10F7N2P

DETAILS

Sigma Aldrich - 17381

Other Notes
Very reactive reagent for peptide coupling in solution and SPPS1