1-fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide)

• ChemBase ID: 143620
• Molecular Formular: C7H15B2F9N2
• Molecular Mass: 319.8150288
• Monoisotopic Mass: 320.12776327
• SMILES: [B-](F)(F)(F)F.[B-](F)(F)(F)F.C[N+]12CC[N+](CC1)(CC2)F
• Canonical SMILES: C[N+]12CC[N+](CC1)(CC2)F.F[B-](F)(F)F.F[B-](F)(F)F
• InChI: InChI=1S/C7H15FN2.2BF4/c1-9-2-5-10(8,6-3-9)7-4-9;2*2-1(3,4)5/h2-7H2,1H3;;/q+2;2*-1
• InChIKey: IOFVFPDMQWZSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide)
• IUPAC Traditional name: 1-fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium ditetrafluoroborate
• Synonyms: 1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate); N-Fluoro-N′-methyl-triethylenediamine bis(tetrafluoroborate); Selectfluor® II reagent; 1-Fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate

Database IDs

• CAS Number: 159269-48-4
• MDL Number: MFCD14156145
• PubChem SID: 162237838
• PubChem CID: 15252127

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.0287004
• LogD (pH = 7.4): -5.0287004
• Log P: -5.0287004
• Molar Refractivity: 52.0861 cm^3
• Polarizability: 14.830501 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-231 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3088
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 2
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H252-H301-H315-H318-H335
• GHS Precautionary statements: P235 + P410-P261-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 3088 4.2/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H15B2F9N2

DETAILS

Sigma Aldrich - 716219

Packaging
5, 25, 100 g in poly bottle
Application

• Fluorinating agent1
Legal Information
Selectfluor is a registered trademark of Air Products & Chemicals, Inc.