1-(4-nitrophenyl)-1H-benzimidazole - ≥97% , CAS No.22492-14-4

CAS: 22492-14-4 Cat. No.: N1055716 Peso molecular: 239.24 PubChem CID: 4327052

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: C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 1-(4-nitrophenyl)benzimidazole
• InChIKey: FLQZDRHGMHQDHM-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O2/c17-16(18)11-7-5-10(6-8-11)15-9-14-12-3-1-2-4-13(12)15/h1-9H
• Isómeros SMILES: C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 4327052
• Peso molecular: 239.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles Nitrobenzenes Nitroaromatic compounds N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 1-phenylimidazole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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: 239.230 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 239.069 Da
• Monoisotopic Mass: 239.069 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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