4-Chloro-2-trichloromethyl-8-trifluoromethyl-quinoline - Reagent grade , CAS No.91991-76-3

CAS: 91991-76-3 Cat. No.: C479753 Molecular Weight: 348.96 EC Number: 809-602-5

GRADE & PURITY Reagent Grade

Synonyms

SCHEMBL9493489 | 4-Chloro-2-trichloromethyl-8-trifluoromethylquinoline | 4-Chloro-2-trichloromethyl-8-trifluoromethyl-quinoline | DTXSID70575957 | FT-0618048 | MFCD02179716 | 4-Chloro-2-trichloromethyl-8-trifluoromethyl-quinoline, AldrichCPR | 4-chloro-2-

Storage

Room temperature

Specifications

Synonyms

SCHEMBL9493489 | 4-Chloro-2-trichloromethyl-8-trifluoromethylquinoline | 4-Chloro-2-trichloromethyl-8-trifluoromethyl-quinoline | DTXSID70575957 | FT-0618048 | MFCD02179716 | 4-Chloro-2-trichloromethyl-8-trifluoromethyl-quinoline, AldrichCPR | 4-chloro-2-

Specifications & Purity

Reagent grade

Legal Information

Product of BioBlocks

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2Cl)C(Cl)(Cl)Cl
• IUPAC Name: 4-chloro-2-(trichloromethyl)-8-(trifluoromethyl)quinoline
• InChIKey: LJQTYYBJSXXNTO-UHFFFAOYSA-N
• INCHI: 1S/C11H4Cl4F3N/c12-7-4-8(10(13,14)15)19-9-5(7)2-1-3-6(9)11(16,17)18/h1-4H
• Isomeric SMILES: C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2Cl)C(Cl)(Cl)Cl
• Molecular Weight: 348.96
• Reaxy-Rn: 13416429
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13416429&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: Chloroquinolines
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Alkyl halide - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Alkyl chloride - Organic nitrogen compound - Hydrocarbon derivative - 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: 349.000 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 348.902 Da
• Monoisotopic Mass: 346.905 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 331.000
• 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