2-Chloro-5，7-difluoroquinoline-3-carbaldehyde - ≥97% , CAS No.956631-90-6

CAS: 956631-90-6 Cat. No.: C770836 Peso molecular: 227.59 Número EC: 184-253-3 PubChem CID: 57861250

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C2=C1N=C(C(=C2)C=O)Cl)F)F
• IUPAC Name: 2-chloro-5,7-difluoroquinoline-3-carbaldehyde
• InChIKey: NHFLCHHJWIUYNO-UHFFFAOYSA-N
• INCHI: 1S/C10H4ClF2NO/c11-10-5(4-15)1-7-8(13)2-6(12)3-9(7)14-10/h1-4H
• Isómeros SMILES: C1=C(C=C(C2=C1N=C(C(=C2)C=O)Cl)F)F
• PubChem CID: 57861250
• Peso molecular: 227.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Pyridine carboxaldehydes Aryl-aldehydes 2-halopyridines Benzenoids Aryl fluorides Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - 3-pyridine carboxaldehyde - 2-halopyridine - Aryl-aldehyde - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous halide - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 227.590 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.995 Da
• Monoisotopic Mass: 226.995 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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