1-(3，5-Dicloropiridin-4-il)etanol - ≥97% , CAS No.1254473-66-9

CAS: 1254473-66-9 Cat. No.: E691790 Peso molecular: 192.04 PubChem CID: 66644722

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C1=C(C=NC=C1Cl)Cl)O
• IUPAC Name: 1-(3,5-dichloropyridin-4-yl)ethanol
• InChIKey: KCPDCYCCMCEYQN-UHFFFAOYSA-N
• INCHI: 1S/C7H7Cl2NO/c1-4(11)7-5(8)2-10-3-6(7)9/h2-4,11H,1H3
• Isómeros SMILES: CC(C1=C(C=NC=C1Cl)Cl)O
• PubChem CID: 66644722
• Peso molecular: 192.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Secondary alcohol - Azacycle - Hydrocarbon derivative - Aromatic alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 192.040 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.99 Da
• Monoisotopic Mass: 190.99 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1