1-Fluoro-2,4,6-trimethylpyridinium Tetrafluoroborate [Fluorinating Reagent] - ≥95% , CAS No.109705-14-8

CAS: 109705-14-8 Cat. No.: F156744 Molecular Weight: 226.99 EC Number: 626-616-5 PubChem CID: 2779309

GRADE & PURITY ≥95%

Synonyms

1-Fluoro-sym-collidinium tetrafluoroborate | 1-fluoro-2,4,6-trimethylpyridin-1-ium tetrafluoroborate | N-fluoro-2,4,6-trimethylpyridinium tetrafluoroborate | 1-fluoro-2,4,6-trimethylpyridin-1-ium

Storage

Argon charged

Shipped In

Normal

Overview

Reactant for:

• Pd(II)-catalyzed para-selective C-H arylation

• Fluorination reactions

• Aryl trifluoromethylation reactions

Specifications

Synonyms

1-Fluoro-sym-collidinium tetrafluoroborate | 1-fluoro-2, 4, 6-trimethylpyridin-1-ium tetrafluoroborate | N-fluoro-2, 4, 6-trimethylpyridinium tetrafluoroborate | 1-fluoro-2, 4, 6-trimethylpyridin-1-ium

Specifications & Purity

≥95%

Storage

Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762038
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762038
• Canonical Smiles: [B-](F)(F)(F)F.CC1=CC(=[N+](C(=C1)C)F)C
• IUPAC Name: 1-fluoro-2,4,6-trimethylpyridin-1-ium;tetrafluoroborate
• InChIKey: RRNLYYDDEUOXBB-UHFFFAOYSA-N
• INCHI: 1S/C8H11FN.BF4/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)5/h4-5H,1-3H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CC1=CC(=[N+](C(=C1)C)F)C
• WGK Germany: 3
• PubChem CID: 2779309
• Molecular Weight: 226.99
• Reaxy-Rn: 4774809

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
• 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: Hygroscopic
• Melt Point(°C): 213-217 °C
• Molecular Weight: 226.980 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 227.09 Da
• Monoisotopic Mass: 227.09 Da
• Topological Polar Surface Area: 3.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 123.000
• 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: 2

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