4-(Bromomethyl)-7,8-difluoro-2-methoxyquinoline , CAS No.1125744-62-8

CAS: 1125744-62-8 Cat. No.: B1008928 Molecular Weight: 288.090

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=NC2=C(C=CC(=C2F)F)C(=C1)CBr
• IUPAC Name: 4-(bromomethyl)-7,8-difluoro-2-methoxyquinoline
• InChIKey: MWHQPTDUIIFKDU-UHFFFAOYSA-N
• INCHI: 1S/C11H8BrF2NO/c1-16-9-4-6(5-12)7-2-3-8(13)10(14)11(7)15-9/h2-4H,5H2,1H3
• Molecular Weight: 288.090

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolones and derivatives
• Alternative Parents: Haloquinolines Alkyl aryl ethers Pyridines and derivatives Benzenoids Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Quinolone - Alkyl aryl ether - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Organooxygen compound - Alkyl bromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone 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: 288.090 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 286.976 Da
• Monoisotopic Mass: 286.976 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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