2,6-Dichloropyridin-4-ol - ≥98% , CAS No.17228-74-9

CAS: 17228-74-9 Cat. No.: D182061 Molecular Weight: 164 EC Number: 844-846-6

GRADE & PURITY ≥98%

Synonyms

OSNKDCCXTYRUGA-UHFFFAOYSA-N | 2,6-Dichloropyridine-4-ol | AKOS015850273 | DTXSID20938119 | 2,6-Dichloropyridin-4(1H)-one | 2,6-Dichloro-4-hydroxypyridine | AKOS006273988 | FT-0646951 | W-206023 | A811394 | 2,6-dichloro-1,4-dihydropyridin-4-one | 2,6-Dichl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

OSNKDCCXTYRUGA-UHFFFAOYSA-N | 2, 6-Dichloropyridine-4-ol | AKOS015850273 | DTXSID20938119 | 2, 6-Dichloropyridin-4(1H)-one | 2, 6-Dichloro-4-hydroxypyridine | AKOS006273988 | FT-0646951 | W-206023 | A811394 | 2, 6-dichloro-1, 4-dihydropyridin-4-one | 2, 6-Dichl

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193964
• Canonical Smiles: C1=C(NC(=CC1=O)Cl)Cl
• IUPAC Name: 2,6-dichloro-1H-pyridin-4-one
• InChIKey: OSNKDCCXTYRUGA-UHFFFAOYSA-N
• INCHI: 1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)
• Isomeric SMILES: C1=C(NC(=CC1=O)Cl)Cl
• Molecular Weight: 164
• Reaxy-Rn: 1524580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1524580&ln=

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: Dihydropyridines 2-halopyridines Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Dihydropyridine - 2-halopyridine - Aryl chloride - Aryl halide - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Cyclic ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

• Melt Point(°C): 196 °C
• Molecular Weight: 163.990 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 162.959 Da
• Monoisotopic Mass: 162.959 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 187.000
• 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

References

1. Leyi Wang, Hongli Zhong, Xueyao Chen, Xun Chen, Qing Zhou, Aimin Li, Yang Pan.  (2024)  A group of emerging heterocyclic nitrogenous disinfection byproducts: Formation and cytotoxicity of halopyridinols in drinking water.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:38743981] [10.1016/j.jhazmat.2024.134569]