Pyridine，2-bromo-3-methoxy-， 1-oxide - ≥97% , CAS No.104819-48-9

CAS: 104819-48-9 Cat. No.: P769378 Molecular Weight: 204.03 PubChem CID: 25220435

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C([N+](=CC=C1)[O-])Br
• IUPAC Name: 2-bromo-3-methoxy-1-oxidopyridin-1-ium
• InChIKey: HZSVGYDULFVJAB-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrNO2/c1-10-5-3-2-4-8(9)6(5)7/h2-4H,1H3
• Isomeric SMILES: COC1=C([N+](=CC=C1)[O-])Br
• PubChem CID: 25220435
• Molecular Weight: 204.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: 2-halopyridines 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: Alkyl aryl ether - 2-halopyridine - Aryl bromide - Aryl halide - Pyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organic salt - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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: 204.020 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 202.958 Da
• Monoisotopic Mass: 202.958 Da
• Topological Polar Surface Area: 34.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 112.000
• 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: 1