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317-52-2

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Basic Information
CAS No.: 317-52-2
Name: hexafluronium bromide
Molecular Structure:
Molecular Structure of 317-52-2 (hexafluronium bromide)
Formula: C36H42 N2 . 2 Br
Molecular Weight: 662.551
Synonyms: 1,6-Hexanediaminium,N,N'-di-9H-fluoren-9-yl-N,N,N',N'-tetramethyl-, dibromide (9CI); Ammonium,hexamethylenebis[fluoren-9-yldimethyl-, dibromide (8CI);Hexamethylenebis[fluoren-9-yldimethylammonium bromide] (6CI,7CI); B 141;Hexafluorenium bromide; Hexafluorenium dibromide; Hexafluronium bromide;Hexamethylenebis(9-fluorenyldimethylammonium) dibromide;Hexamethylenebis[dimethyl-9-fluorenylammonium bromide]; Mylaxen
Density: g/cm3
Melting Point: 188-189°
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: A poison by intraperitoneal, subcutaneous, and intravenous routes. Human systemic effects by intravenous route: nausea or vomiting, cholinesterase changes. When heated to decomposition it emits very toxic fumes of NH3, NOx, and Br−. See also BROMIDES.
PSA: 0.00000
LogP: 2.24760
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Chemistry

Product Name: Hexafluorenium bromide (CAS NO.317-52-2)


Molecular Formula: C36H42Br2N2
Molecular Weight: 662.54008g/mol
Mol File: 317-52-2.mol
EINECS: 206-265-0
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Hexafluorenium bromide (CAS NO.317-52-2):
  IUPAC Name: 9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
  Canonical SMILES: C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
  InChI: InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2 
  InChIKey: WDEFPRUEZRUYNW-UHFFFAOYSA-L

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo intravenous 400ug/kg (0.4mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING "Possible Long-Term Health Effects of Short-Term Exposure to Chemical Agents," National Research Council, 3 vols., Washington, DC, National Academy Press, 1982-85Vol. 1, Pg. E1, 1982.
mouse LD50 intravenous 1760ug/kg (1.76mg/kg)   Biochemical Pharmacology. Vol. 2, Pg. 233, 1959.
mouse LD50 oral 280mg/kg (280mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 85, Pg. 603, 1954.
mouse LD50 subcutaneous 240mg/kg (240mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 85, Pg. 603, 1954.
rabbit LD50 intravenous 80ug/kg (0.08mg/kg)   Pharmacology and Toxicology. English translation of FATOAO. Vol. 22, Pg. 200, 1959.
rat LD50 intraperitoneal 20mg/kg (20mg/kg)   Compilation of LD50 Values of New Drugs.

Safety Profile

A poison by intraperitoneal, subcutaneous, and intravenous routes. Human systemic effects by intravenous route: nausea or vomiting, cholinesterase changes. When heated to decomposition it emits very toxic fumes of NH3, NOx, and Br−. See also BROMIDES.

Specification

 Hexafluorenium bromide , its CAS NO. is 317-52-2, the synonyms are 1,6-Bis(9 fluorenyldimethyl-ammonium)hexane bromide ;  Ammonium, hexamethylenebis(fluoren-9-yldimethyl-, bromide ; Bromure d'hexafluronium ; Bromuro de hexafluronio ; EINECS 206-265-0 ; Esafluronio bromuro ; Hexafluronii bromidum ; Hexamethylene bis(9-fluorenyldimethylammonium)dibromide ; Hexamethylenebis(9-fluorenyldimethylammonium bromide) ; Hexamethylenebis(dimethyl-9-fluorenylammonium bromide) ; Hexamethylenebis(fluoren-9-yldimethylammonium) dibromide ; IN-117 ; Milaxen ; N,N'-Di(9-fluorenyl)-N,N,N',N'-tetramethyly-hexamethylendi(ammoniumbromid) ; NSC-19477 ; UNII-B64NJG83K2 ; 1,6-Hexanediaminium, N,N'-di-9H-fluoren-9-yl-N,N,N',N'-tetramethyl-, dibromide .