5-Bromo-2-fluoro-4-methoxypyridine - ≥97% , CAS No.1211588-65-6

CAS: 1211588-65-6 Cat. No.: B586621 Molecular Weight: 206.01 EC Number: 968-823-6

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772342
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772342
• Canonical Smiles: COC1=CC(=NC=C1Br)F
• IUPAC Name: 5-bromo-2-fluoro-4-methoxypyridine
• InChIKey: XEWYVVFNEQJSBH-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrFNO/c1-10-5-2-6(8)9-3-4(5)7/h2-3H,1H3
• Isomeric SMILES: COC1=CC(=NC=C1Br)F
• Molecular Weight: 206.01
• Reaxy-Rn: 45917942
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45917942&ln=

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: Polyhalopyridines
• Alternative Parents: Alkyl aryl ethers 2-halopyridines Aryl fluorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Alkyl aryl ether - 2-halopyridine - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions 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: 206.010 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 204.954 Da
• Monoisotopic Mass: 204.954 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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