Tetrabutylammonium fluoride hydrate - ≥98% , CAS No.22206-57-1

CAS: 22206-57-1 Cat. No.: T121585 Molecular Weight: 261.47(anhydrous) Beilstein Registry Number: 3762762 EC Number: 684-182-2 PubChem CID: 16211673

GRADE & PURITY ≥98%

Synonyms

Tetrabutylammonium fluoride hydrate|22206-57-1|153005-55-1|Tetrabutylammonium fluoride xhydrate|tetrabutylammoniumfluorid hydrat|tetrabutylazanium;fluoride;hydrate|1-Butanaminium,N,N,N-tributyl-, fluoride, hydrate (1:1:?)|tetra-n-butylammonium fluoride hy

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant for preparation of: Double clathrate hydrates at high pressures Cellulose ethers Terminal olefins via dehydrohalogenation reactions Neutral and zwitterionic 3-carboranyl thymidine analogues for boron neutron capture therapy

Specifications

Synonyms

Tetrabutylammonium fluoride hydrate | 22206-57-1 | 153005-55-1 | Tetrabutylammonium fluoride xhydrate | tetrabutylammoniumfluorid hydrat | tetrabutylazanium;fluoride;hydrate | 1-Butanaminium, N, N, N-tributyl-, fluoride, hydrate (1:1:?) | tetra-n-butylammonium fluoride hy

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768132
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768132
• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.O.[F-]
• IUPAC Name: tetrabutylazanium;fluoride;hydrate
• InChIKey: UQCWXKSHRQJGPH-UHFFFAOYSA-M
• INCHI: 1S/C16H36N.FH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;1H;1H2/q+1;;/p-1
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.[F-]
• WGK Germany: 3
• Alternate CAS: 429-41-4
• PubChem CID: 16211673
• UN Number: 3286
• Molecular Weight: 261.47(anhydrous)
• Beilstein: 3762762
• Reaxy-Rn: 3570522

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Sensitive to moisture
• Melt Point(°C): 62-63°C
• Molecular Weight: 279.480 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 279.294 Da
• Monoisotopic Mass: 279.294 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 116.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Yankun Jia, Zhixiong Li, Wenying Shi.  (2013)  A colorimetric chemosensor for F− based on Alizarin complexone and layered double hydroxide ultrafilms.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2013.07.064]