3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzonitrile - ≥95% , CAS No.1243204-92-3

CAS: 1243204-92-3 Cat. No.: M1054707 Peso molecular: 213.23 PubChem CID: 51037792

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CN(C=N1)C2=C(C=C(C=C2)C#N)OC
• IUPAC Name: 3-methoxy-4-(4-methylimidazol-1-yl)benzonitrile
• InChIKey: PHDBCCIZTKTFGY-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3O/c1-9-7-15(8-14-9)11-4-3-10(6-13)5-12(11)16-2/h3-5,7-8H,1-2H3
• Isómeros SMILES: CC1=CN(C=N1)C2=C(C=C(C=C2)C#N)OC
• PubChem CID: 51037792
• Peso molecular: 213.23

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: Methoxyanilines Phenoxy compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Methoxyaniline - Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organonitrogen compound - Organooxygen 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: 213.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.09 Da
• Monoisotopic Mass: 213.09 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 285.000
• 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