(2-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate - ≥98% , CAS No.210823-54-4

CAS: 210823-54-4 Cat. No.: M404672 Molecular Weight: 486.29 EC Number: 694-796-2 PubChem CID: 71311052

GRADE & PURITY ≥98%

Synonyms

(2-Methylphenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate | (2-Methylphenyl)(2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate | (2-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate, >=97.0% (HPLC) | MFCD20264884 | QFMYCPNBAGXLD

Storage

Room temperature

Specifications

Synonyms

(2-Methylphenyl)(2, 4, 6-trimethylphenyl)iodanium trifluoromethanesulfonate | (2-Methylphenyl)(2, 4, 6-trimethylphenyl)iodonium trifluoromethanesulfonate | (2-Methylphenyl)(2, 4, 6-trimethylphenyl)iodonium triflate, >=97.0% (HPLC) | MFCD20264884 | QFMYCPNBAGXLD

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202213
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202213
• Canonical Smiles: CC1=CC=CC=C1[I+]C2=C(C=C(C=C2C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: (2-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
• InChIKey: QFMYCPNBAGXLDL-UHFFFAOYSA-M
• INCHI: 1S/C16H18I.CHF3O3S/c1-11-9-13(3)16(14(4)10-11)17-15-8-6-5-7-12(15)2;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: CC1=CC=CC=C1[I+]C2=C(C=C(C=C2C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 71311052
• Molecular Weight: 486.29
• Reaxy-Rn: 7965987

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

• Solubility: Soluble in Methanol
• Sensitivity: Light Sensitive
• Melt Point(°C): 168 °C
• Molecular Weight: 486.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 485.997 Da
• Monoisotopic Mass: 485.997 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 370.000
• 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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