Imidazole trifluoromethanesulfonate salt - ≥97% , CAS No.29727-06-8

CAS: 29727-06-8 Cat. No.: I292547 Peso molecular: 218.15 Número EC: 627-698-5

GRADE & PURITY ≥97%

Synonyms

29727-06-8|Imidazole trifluoromethanesulfonate|Imidazole trifluoromethanesulfonate salt|1H-Imidazole trifluoromethanesulfonate|1H-imidazole;trifluoromethanesulfonic acid|1H-imidazol-1-ium;trifluoromethanesulfonate|imidazole triflate|starbld0009602|DTXSID8

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

29727-06-8 | Imidazole trifluoromethanesulfonate | Imidazole trifluoromethanesulfonate salt | 1H-Imidazole trifluoromethanesulfonate | 1H-imidazole;trifluoromethanesulfonic acid | 1H-imidazol-1-ium;trifluoromethanesulfonate | imidazole triflate | starbld0009602 | DTXSID8

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504764944
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764944
• Sonrisas canónicas: C1=CN=CN1.C(F)(F)(F)S(=O)(=O)O
• IUPAC Name: 1H-imidazole;trifluoromethanesulfonic acid
• InChIKey: JNJFONBBNLVENC-UHFFFAOYSA-N
• INCHI: 1S/C3H4N2.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7)
• Isómeros SMILES: C1=CN=CN1.C(F)(F)(F)S(=O)(=O)O
• WGK Alemania: 3
• Peso molecular: 218.15
• Reaxy-Rn: 5670232
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5670232&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Sulfonyls Organosulfonic acids Methanesulfonates Imidazoles Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Azole - Imidazole - Methanesulfonate - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Trihalomethane - Azacycle - Organoheterocyclic compound - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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

• Punto de fusión (°C): 189-193° C (lit.)
• Peso molecular: 218.160 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 217.997 Da
• Monoisotopic Mass: 217.997 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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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