1-n-Butyl-3-methylpyridinium tetrafluoroborate - ≥99% , CAS No.597581-48-1

CAS: 597581-48-1 Cat. No.: N729077 Molecular Weight: 237.05 EC Number: 680-916-0 PubChem CID: 17841257

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: [B-](F)(F)(F)F.CCCC[N+]1=CC=CC(=C1)C
• IUPAC Name: 1-butyl-3-methylpyridin-1-ium;tetrafluoroborate
• InChIKey: UQEAMJVKASNOMA-UHFFFAOYSA-N
• INCHI: 1S/C10H16N.BF4/c1-3-4-7-11-8-5-6-10(2)9-11;2-1(3,4)5/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CCCC[N+]1=CC=CC(=C1)C
• Alternate CAS: 597581-48-1
• PubChem CID: 17841257
• Molecular Weight: 237.05

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

• Molecular Weight: 237.050 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 237.131 Da
• Monoisotopic Mass: 237.131 Da
• Topological Polar Surface Area: 3.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 120.000
• 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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