Phenyl[3-(trifluoromethyl)phenyl]iodonium triflate - ≥98%(HPLC) , CAS No.905718-46-9

CAS: 905718-46-9 Cat. No.: P464963 Molecular Weight: 498.18 EC Number: 804-354-4 PubChem CID: 117064604

GRADE & PURITY ≥98%(HPLC)

Synonyms

T73056 | phenyl[3-(trifluoromethyl)phenyl]iodonium triflate | phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate | MFCD21608481 | [3-(Trifluoromethyl)phenyl]phenyliodonium triflate | Phenyl[3-(trifluoromethyl)phenyl]iodonium Trifluoromet

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

T73056 | phenyl[3-(trifluoromethyl)phenyl]iodonium triflate | phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate | MFCD21608481 | [3-(Trifluoromethyl)phenyl]phenyliodonium triflate | Phenyl[3-(trifluoromethyl)phenyl]iodonium Trifluoromet

Specifications & Purity

≥98%(HPLC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[I+]C2=CC=CC(=C2)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
• InChIKey: OSSLDNUSYGVAIB-UHFFFAOYSA-M
• INCHI: 1S/C13H9F3I.CHF3O3S/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[I+]C2=CC=CC(=C2)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 117064604
• Molecular Weight: 498.18
• Reaxy-Rn: 10503310

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 Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Vinyl iodides Organoiodides Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethylbenzene - Trifluoromethanesulfonate - Iodobenzene - Halobenzene - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Trihalomethane - Vinyl iodide - Vinyl halide - 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: souble in Methanol
• Sensitivity: light sensitive
• Melt Point(°C): 112 °C
• Molecular Weight: 498.180 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 497.922 Da
• Monoisotopic Mass: 497.922 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 378.000
• 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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