1，1'-Carbonylbis(3-methylimidazolium) Triflate - ≥97% , CAS No.120418-31-7

CAS: 120418-31-7 Cat. No.: C700715 Molecular Weight: 490.36 EC Number: 639-380-3 PubChem CID: 2773461

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[N+]1=CN(C=C1)C(=O)N2C=C[N+](=C2)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: bis(3-methylimidazol-3-ium-1-yl)methanone;trifluoromethanesulfonate
• InChIKey: BWBZTXSPTHTBBM-UHFFFAOYSA-L
• INCHI: 1S/C9H12N4O.2CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2*2-1(3,4)8(5,6)7/h3-8H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
• Isomeric SMILES: C[N+]1=CN(C=C1)C(=O)N2C=C[N+](=C2)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 2773461
• Molecular Weight: 490.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Imidazole-1-carbonyl group - N-substituted imidazole - Heteroaromatic compound - Urea - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl 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

Chemical and Physical Properties

• Melt Point(°C): 78-80
• Molecular Weight: 490.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 0
• Exact Mass: 490.005 Da
• Monoisotopic Mass: 490.005 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 355.000
• 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: 3

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