3,5-Dibromo-4-(1,3-dioxolan-2-yl)pyridine - ≥95% , CAS No.924649-13-8

CAS: 924649-13-8 Cat. No.: D929855 Molecular Weight: 308.950

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(O1)C2=C(C=NC=C2Br)Br
• IUPAC Name: 3,5-dibromo-4-(1,3-dioxolan-2-yl)pyridine
• InChIKey: GYEVGSDSVVWFRL-UHFFFAOYSA-N
• INCHI: 1S/C8H7Br2NO2/c9-5-3-11-4-6(10)7(5)8-12-1-2-13-8/h3-4,8H,1-2H2
• Molecular Weight: 308.950

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: Aryl bromides Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Aryl bromide - Aryl halide - Meta-dioxolane - Heteroaromatic compound - Oxacycle - Azacycle - Acetal - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 308.950 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 308.882 Da
• Monoisotopic Mass: 306.884 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 166.000
• 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