2-Chloro-6-(4-chlorophenoxy)pyridine-4-carboxylic acid - ≥95% , CAS No.42521-19-7

CAS: 42521-19-7 Cat. No.: C943004 Molecular Weight: 284.090 EC Number: 892-235-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC2=NC(=CC(=C2)C(=O)O)Cl)Cl
• IUPAC Name: 2-chloro-6-(4-chlorophenoxy)pyridine-4-carboxylic acid
• InChIKey: IISICZHEWQNQSN-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl2NO3/c13-8-1-3-9(4-2-8)18-11-6-7(12(16)17)5-10(14)15-11/h1-6H,(H,16,17)
• Molecular Weight: 284.090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyridinecarboxylic acids Phenoxy compounds Phenol ethers Chlorobenzenes 2-halopyridines Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - 2-halopyridine - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Carboxylic acid - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 284.090 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.98 Da
• Monoisotopic Mass: 282.98 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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