6-Bromo-7-fluoroquinoline - ≥98% , CAS No.127827-52-5

CAS: 127827-52-5 Cat. No.: B586897 Molecular Weight: 226.05 EC Number: 817-368-0

GRADE & PURITY ≥98%

Synonyms

FT-0688166 | AM20120613 | IFIKQQLFQMNCRN-UHFFFAOYSA-N | AKOS015853495 | SB71896 | DS-13848 | MFCD13181511 | 6-Bromo-7-fluoroquinoline | 6-Bromo-7-fluoro-quinoline | 7-fluoro-6-bromoquinoline | 6-Bromo-7-fluoro quinoline | EN300-84908 | DTXSID70561532 | Qu

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0688166 | AM20120613 | IFIKQQLFQMNCRN-UHFFFAOYSA-N | AKOS015853495 | SB71896 | DS-13848 | MFCD13181511 | 6-Bromo-7-fluoroquinoline | 6-Bromo-7-fluoro-quinoline | 7-fluoro-6-bromoquinoline | 6-Bromo-7-fluoro quinoline | EN300-84908 | DTXSID70561532 | Qu

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=CC(=C(C=C2N=C1)F)Br
• IUPAC Name: 6-bromo-7-fluoroquinoline
• InChIKey: IFIKQQLFQMNCRN-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrFN/c10-7-4-6-2-1-3-12-9(6)5-8(7)11/h1-5H
• Isomeric SMILES: C1=CC2=CC(=C(C=C2N=C1)F)Br
• Molecular Weight: 226.05
• Reaxy-Rn: 15594773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15594773&ln=

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 fluorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Benzenoid - Pyridine - Aryl halide - Aryl fluoride - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - 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: 226.040 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 224.959 Da
• Monoisotopic Mass: 224.959 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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

References

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