Bis(4-methylphenyl)iodonium triflate - ≥98%(HPLC) , CAS No.123726-16-9

CAS: 123726-16-9 Cat. No.: B464931 Molecular Weight: 458.23 EC Number: 802-863-6 PubChem CID: 22389842

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL2898696 | bis(4-methylphenyl)iodanium;trifluoromethanesulfonate | MFCD22572649 | SY295920 | CDEUHYARQIAHEG-UHFFFAOYSA-M | Di-p-tolyliodonium trifluoromethanesulfonate | bis(4-methylphenyl)iodonium triflate | Bis(4-methylphenyl)iodonium triflate, >=

Storage

Room temperature

Specifications

Synonyms

SCHEMBL2898696 | bis(4-methylphenyl)iodanium;trifluoromethanesulfonate | MFCD22572649 | SY295920 | CDEUHYARQIAHEG-UHFFFAOYSA-M | Di-p-tolyliodonium trifluoromethanesulfonate | bis(4-methylphenyl)iodonium triflate | Bis(4-methylphenyl)iodonium triflate, >=

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: bis(4-methylphenyl)iodanium;trifluoromethanesulfonate
• InChIKey: CDEUHYARQIAHEG-UHFFFAOYSA-M
• INCHI: 1S/C14H14I.CHF3O3S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: CC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C.C(F)(F)(F)S(=O)(=O)[O-]
• WGK Germany: 3
• PubChem CID: 22389842
• Molecular Weight: 458.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Toluenes Aryl iodides Organoiodides Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Toluene - Iodobenzene - Aryl iodide - Aryl halide - Hydrocarbon derivative - Organic salt - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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

• Molecular Weight: 458.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 457.966 Da
• Monoisotopic Mass: 457.966 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 298.000
• 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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