2-Bromo-1-methylpyridin-1-ium iodide - ≥95% , CAS No.52693-56-8

CAS: 52693-56-8 Cat. No.: B961955 Molecular Weight: 299.930 EC Number: 191-982-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[N+]1=CC=CC=C1Br.[I-]
• IUPAC Name: 2-bromo-1-methylpyridin-1-ium;iodide
• InChIKey: DVAZKUDTZUIOQK-UHFFFAOYSA-M
• INCHI: 1S/C6H7BrN.HI/c1-8-5-3-2-4-6(8)7;/h2-5H,1H3;1H/q+1;/p-1
• Molecular Weight: 299.930

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: N-methylpyridinium compounds
• Alternative Parents: 2-halopyridines Pyridinium derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpyridinium - 2-halopyridine - Aryl bromide - Aryl halide - Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic iodide salt - Organonitrogen compound - Organobromide - Organohalogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpyridinium compounds. These are methylpyridines that carry a methyl group at the 1-position.
• 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: 299.930 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 298.881 Da
• Monoisotopic Mass: 298.881 Da
• Topological Polar Surface Area: 3.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 74.900
• 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

XLogP3