Home > Compound List > Compound details
162241-33-0 molecular structure
click picture or here to close

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

ChemBase ID: 99292
Molecular Formular: C6H13B2F9N2O
Molecular Mass: 321.7878488
Monoisotopic Mass: 322.10702783
SMILES and InChIs

SMILES:
[N+]12(F)CC[N+](O)(CC1)CC2.[B-](F)(F)(F)F.[B-](F)(F)(F)F
Canonical SMILES:
O[N+]12CC[N+](CC1)(CC2)F.F[B-](F)(F)F.F[B-](F)(F)F
InChI:
InChI=1S/C6H13FN2O.2BF4/c7-8-1-4-9(10,5-2-8)6-3-8;2*2-1(3,4)5/h10H,1-6H2;;/q+2;2*-1
InChIKey:
DRMMNFGYCLJZKD-UHFFFAOYSA-N

Cite this record

CBID:99292 http://www.chembase.cn/molecule-99292.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide)
1-fluoro-4-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide)
IUPAC Traditional name
4-fluoro-1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium ditetrafluoroborate
1-fluoro-4-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium ditetrafluoroborate
Synonyms
Accufluor NFTh?
1-Fluoro-4-hydroxy-1,4-diazoniabicyclo[2,2,2]octane bis(tetrafluoroborate), 50% on alumina
1-Fluoro-4-hydroxy-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate)
Accufluor NFTh
Accufluor™ NFTh
Accufluor™
1-Fluoro-4-hydroxy-1,4-diazoniabicyclo[2,2,2]octane bis(tetrafluoroborate) on aluminum oxide
1-氟-4-羟基-1,4-重氮化二环2.2.2辛烷双(四氟硼酸盐)
氧化铝负载的 1-氟-4-羟基-1,4-重氮双环[2,2,2]辛烷双(四氟硼酸盐)
CAS Number
162241-33-0
EC Number
418-330-2
MDL Number
MFCD00467883
Beilstein Number
8369351
PubChem SID
162085573
24870642
PubChem CID
2737329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.826999  H Acceptors
H Donor LogD (pH = 5.5) -1.9907529 
LogD (pH = 7.4) -1.9907389  Log P -2.0762982 
Molar Refractivity 39.3391 cm3 Polarizability 13.762018 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120(dec.)°C expand Show data source
Density
3.5-4 expand Show data source
Storage Warning
Harmful/Corrosive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-41-43-48/22-50/53 expand Show data source
22-41-43-48/22-51/53 expand Show data source
Safety Statements
22-26-36/37/39-61 expand Show data source
26-36/37/39-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H317-H318-H373-H410 expand Show data source
H318-H373-H302-H317-H411-H401 expand Show data source
GHS Precautionary statements
P260-P261-P305+P351+P338-P302+P352-P321-P501A expand Show data source
P273-P280-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥95.0% (T) expand Show data source
ca 45-50% w/w on alumina expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC6854 external link
Call for technical literature. Fluorinating agent: active fluorine 59mg/g N-F compound.(AccufluorR NFTH - Registered trademark of Allied Signal)
Sigma Aldrich - 47015 external link
Other Notes
Selective fluorinating agent1,2
Packaging
5, 25 g in poly bottle
Legal Information
Accufluor is a trademark of Honeywell International, Inc.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • AccuFluor is a registered trademark of AlliedSignal Inc.
  • • Versatile, reactive electrophilic fluorinating agent which can be used in water or organic solvents. A variety of substrates such as ketones: Tetrahedron Lett., 37, 3591 (1996), aromatics and enol ethers or enol esters, including steroidal derivatives, can be fluorinated successfully under mild conditions: Tetrahedron Lett., 40, 2673 (1999):
  • • Active methylene compounds (?-diketonesand?-keto esters) are fluorinated in good yield in the presence of zinc chloride and imidazole or collidine. In the presence of water or alcohols, alkenes undergo hydroxy- or alkoxyfluorination to give fluorohydrin derivatives: Tetrahedron Lett., 36, 6769 (1995); 40, 2673 (1999).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle