4-Bromo-2,6-bis(trifluoromethyl)quinoline - ≥95% , CAS No.35853-48-6

CAS: 35853-48-6 Cat. No.: B1061067 Molecular Weight: 344.05 PubChem CID: 21543562

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1C(F)(F)F)C(=CC(=N2)C(F)(F)F)Br
• IUPAC Name: 4-bromo-2,6-bis(trifluoromethyl)quinoline
• InChIKey: IJCXJMWXDNLXDN-UHFFFAOYSA-N
• INCHI: 1S/C11H4BrF6N/c12-7-4-9(11(16,17)18)19-8-2-1-5(3-6(7)8)10(13,14)15/h1-4H
• Isomeric SMILES: C1=CC2=C(C=C1C(F)(F)F)C(=CC(=N2)C(F)(F)F)Br
• PubChem CID: 21543562
• Molecular Weight: 344.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Haloquinolines
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n 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: 344.050 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 342.943 Da
• Monoisotopic Mass: 342.943 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 328.000
• 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