3-chloro-2-fluoro-4-(trifluoromethyl)pyridine - ≥97% , CAS No.1227496-80-1

CAS: 1227496-80-1 Cat. No.: C677553 Molecular Weight: 199.53 PubChem CID: 23431796

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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

• Canonical Smiles: C1=CN=C(C(=C1C(F)(F)F)Cl)F
• IUPAC Name: 3-chloro-2-fluoro-4-(trifluoromethyl)pyridine
• InChIKey: BFSHUXKVQSULSU-UHFFFAOYSA-N
• INCHI: 1S/C6H2ClF4N/c7-4-3(6(9,10)11)1-2-12-5(4)8/h1-2H
• Isomeric SMILES: C1=CN=C(C(=C1C(F)(F)F)Cl)F
• PubChem CID: 23431796
• Molecular Weight: 199.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a 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: 199.530 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 198.981 Da
• Monoisotopic Mass: 198.981 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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