4-Chloro-2,8-bis(trifluoromethyl)quinoline - ≥97% , CAS No.83012-13-9

CAS: 83012-13-9 Cat. No.: C469718 Molecular Weight: 299.6 EC Number: 280-132-5

GRADE & PURITY ≥97%

Synonyms

6-Chloro-2,8-bis(trifluoromethyl)quinoline | 4-Chloro-2,8-bis(trifluoromethyl)quinoline | SCHEMBL1258312 | FT-0610760 | AMY14348 | Quinoline, 4-chloro-2,8-bis(trifluoromethyl)- | 4-Chloro-2,8-bis-trifluoromethylquinoline | 4-Chloro-2,8-bis-trifluoromethyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

4-Chloro-2,8-bis(trifluoromethyl)quinolone is the intermediate formed during the synthesis of quinoline derivatives.

Specifications

Synonyms

6-Chloro-2, 8-bis(trifluoromethyl)quinoline | 4-Chloro-2, 8-bis(trifluoromethyl)quinoline | SCHEMBL1258312 | FT-0610760 | AMY14348 | Quinoline, 4-chloro-2, 8-bis(trifluoromethyl)- | 4-Chloro-2, 8-bis-trifluoromethylquinoline | 4-Chloro-2, 8-bis-trifluoromethyl

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760975
• Canonical Smiles: C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2Cl)C(F)(F)F
• IUPAC Name: 4-chloro-2,8-bis(trifluoromethyl)quinoline
• InChIKey: ZSQOESPYYNJBCZ-UHFFFAOYSA-N
• INCHI: 1S/C11H4ClF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H
• Isomeric SMILES: C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2Cl)C(F)(F)F
• Molecular Weight: 299.6
• Reaxy-Rn: 4875104
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4875104&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 Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - 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

• Flash Point(°C): 113°C
• Melt Point(°C): 46-48℃
• Molecular Weight: 299.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 298.994 Da
• Monoisotopic Mass: 298.994 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 328.000
• 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