4-((4-Ethynylphenyl)ethynyl)aniline , CAS No.183022-66-4

CAS: 183022-66-4 Cat. No.: E1003073 Formula: C₁₆H₁₁N Peso molecolare: 217.27 PubChem CID: 12978027

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

C#CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)N

IUPAC Name

4-[2-(4-ethynylphenyl)ethynyl]aniline

InChIKey

POAQSSUQAZUOTG-UHFFFAOYSA-N

INCHI

1S/C16H11N/c1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(17)12-10-15/h1,3-6,9-12H,17H2

Isomeri SMILES

C#CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)N

PubChem CID

12978027

Peso molecolare

217.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Acetylides Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Acetylide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 217.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 217.089 Da
• Monoisotopic Mass: 217.089 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 345.000
• 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