1-Phenyl-1H-imidazol-3-ium Trifluoromethanesulfonate - ≥97% , CAS No.361447-81-6

CAS: 361447-81-6 Cat. No.: P404962 Peso molecular: 294.25 Número EC: 878-891-8 PubChem CID: 91993152

GRADE & PURITY ≥97%

Synonyms

1-Phenyl-1|H|-imidazol-3-ium Triflate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

1-Phenyl-1 | H | -imidazol-3-ium Triflate

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504772717
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772717
• Sonrisas canónicas: C1=CC=C(C=C1)N2C=CN=C2.C(F)(F)(F)S(=O)(=O)O
• IUPAC Name: 1-phenylimidazole;trifluoromethanesulfonic acid
• InChIKey: FKGZYFHAFBWWPJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2.CHF3O3S/c1-2-4-9(5-3-1)11-7-6-10-8-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)
• Isómeros SMILES: C1=CC=C(C=C1)N2C=CN=C2.C(F)(F)(F)S(=O)(=O)O
• PubChem CID: 91993152
• Peso molecular: 294.25
• Reaxy-Rn: 15506416

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: Trifluoromethanesulfonates N-substituted imidazoles Benzene and substituted derivatives Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Not available
• Substituents: 1-phenylimidazole - Trifluoromethanesulfonate - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic cation - 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

• Sensibilidad: Air Sensitive；Moisture sensitive
• Punto de fusión (°C): 130 °C
• Peso molecular: 294.250 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 294.029 Da
• Monoisotopic Mass: 294.029 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 277.000
• 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: 2

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