2-Chloro-4-(4-trifluoromethoxyphenyl)pyridine - ≥97% , CAS No.697739-19-8

CAS: 697739-19-8 Cat. No.: C1052444 Molecular Weight: 273.640

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC(=NC=C2)Cl)OC(F)(F)F
• IUPAC Name: 2-chloro-4-[4-(trifluoromethoxy)phenyl]pyridine
• InChIKey: LCBHGNUJNFNSCO-UHFFFAOYSA-N
• INCHI: 1S/C12H7ClF3NO/c13-11-7-9(5-6-17-11)8-1-3-10(4-2-8)18-12(14,15)16/h1-7H
• Molecular Weight: 273.640

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenoxy compounds Phenol ethers 2-halopyridines Aryl chlorides Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Phenol ether - Phenoxy compound - 2-halopyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Halomethane - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 273.640 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 273.017 Da
• Monoisotopic Mass: 273.017 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267.000
• 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