4-Chloro-7-fluoro-3-iodo-6-methoxyquinoline - ≥97% , CAS No.1602859-53-9

CAS: 1602859-53-9 Cat. No.: C1047609 Molecular Weight: 337.510

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=C(C=N2)I)Cl)F
• IUPAC Name: 4-chloro-7-fluoro-3-iodo-6-methoxyquinoline
• InChIKey: JOLRWGDFPFFFJG-UHFFFAOYSA-N
• INCHI: 1S/C10H6ClFINO/c1-15-9-2-5-8(3-6(9)12)14-4-7(13)10(5)11/h2-4H,1H3
• Molecular Weight: 337.510

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: Chloroquinolines
• Alternative Parents: Polyhalopyridines Anisoles Alkyl aryl ethers Aryl iodides Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Polyhalopyridine - Anisole - Alkyl aryl ether - Benzenoid - Pyridine - Aryl iodide - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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: 337.510 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 336.917 Da
• Monoisotopic Mass: 336.917 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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