3-Phenylethynyl-pyridine - ≥95% , CAS No.13238-38-5

CAS: 13238-38-5 Cat. No.: P1359351 Summenformel: C₁₃H₉N Molekulargewicht: 179.22 PubChem CID: 10943045

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)C#CC2=CN=CC=C2
• IUPAC Name: 3-(2-phenylethynyl)pyridine
• InChIKey: ZLYFXWKSLUXFMU-UHFFFAOYSA-N
• INCHI: 1S/C13H9N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-7,10-11H
• Isomere SMILES: C1=CC=C(C=C1)C#CC2=CN=CC=C2
• PubChem CID: 10943045
• Molekulargewicht: 179.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 179.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 179.073 Da
• Monoisotopic Mass: 179.073 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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