[4-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate - ≥98% , CAS No.1232133-62-8

CAS: 1232133-62-8 Cat. No.: T405037 Molecular Weight: 540.26 EC Number: 802-725-5 PubChem CID: 117064601

GRADE & PURITY ≥98%

Synonyms

Mesityl[4-(trifluoromethyl)phenyl]iodonium Triflate | 1232133-62-8 | [4-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodoniumTrifluoromethanesulfonate | trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium | [4-(Trifluor

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Mesityl[4-(trifluoromethyl)phenyl]iodonium Triflate | 1232133-62-8 | [4-(Trifluoromethyl)phenyl](2, 4, 6-trimethylphenyl)iodoniumTrifluoromethanesulfonate | trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2, 4, 6-trimethylphenyl)iodanium | [4-(Trifluor

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)C)[I+]C2=CC=C(C=C2)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium
• InChIKey: XTTMIKRDUJQRGJ-UHFFFAOYSA-M
• INCHI: 1S/C16H15F3I.CHF3O3S/c1-10-8-11(2)15(12(3)9-10)20-14-6-4-13(5-7-14)16(17,18)19;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)[I+]C2=CC=C(C=C2)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 117064601
• Molecular Weight: 540.26
• Reaxy-Rn: 20424731

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Trifluoromethanesulfonates Iodobenzenes Aryl iodides Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Organoiodides Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethylbenzene - Trifluoromethanesulfonate - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Trihalomethane - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organoiodide - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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；Moisture sensitive
• Melt Point(°C): 203 °C
• Molecular Weight: 540.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 539.969 Da
• Monoisotopic Mass: 539.969 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 440.000
• 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

XLogP3

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