2-Bromo-6-methylpyridine 1-oxide - ≥94% , CAS No.91668-84-7

CAS: 91668-84-7 Cat. No.: B768651 Molecular Weight: 188.02

GRADE & PURITY ≥94%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥94%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥94%

Names and Identifiers

• Canonical Smiles: CC1=[N+](C(=CC=C1)Br)[O-]
• InChIKey: LZOXAGOIFMCDHY-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrNO/c1-5-3-2-4-6(7)8(5)9/h2-4H,1H3
• Isomeric SMILES: CC1=[N+](C(=CC=C1)Br)[O-]
• Molecular Weight: 188.02

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Methylpyridines Pyridinium derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Methylpyridine - Aryl bromide - Aryl halide - Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic oxide - Organonitrogen compound - Organobromide - Organohalogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• 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: 188.020 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 186.963 Da
• Monoisotopic Mass: 186.963 Da
• Topological Polar Surface Area: 25.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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: 1