3-(2-Methyl-1H-imidazol-1-YL)benzonitrile - ≥97% , CAS No.167758-85-2

CAS: 167758-85-2 Cat. No.: M1248678 Peso molecular: 183.21

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC=CN1C2=CC=CC(=C2)C#N
• IUPAC Name: 3-(2-methylimidazol-1-yl)benzonitrile
• InChIKey: TXOKCNFPHCSTLG-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,1H3
• Peso molecular: 183.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Benzonitriles N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Benzonitrile - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 183.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 183.08 Da
• Monoisotopic Mass: 183.08 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• 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