[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate - ≥98% , CAS No.1204518-08-0

CAS: 1204518-08-0 Cat. No.: T405038 Molecular Weight: 540.26 EC Number: 694-799-9 PubChem CID: 45379265

GRADE & PURITY ≥98%

Synonyms

[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate | MFCD20264880 | 1204518-08-0 | [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium triflate | DTXSID90670170 | [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)i

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

[3-(Trifluoromethyl)phenyl](2, 4, 6-trimethylphenyl)iodonium trifluoromethanesulfonate | MFCD20264880 | 1204518-08-0 | [3-(Trifluoromethyl)phenyl](2, 4, 6-trimethylphenyl)iodonium triflate | DTXSID90670170 | [3-(Trifluoromethyl)phenyl](2, 4, 6-trimethylphenyl)i

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201181
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201181
• Canonical Smiles: CC1=CC(=C(C(=C1)C)[I+]C2=CC=CC(=C2)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: trifluoromethanesulfonate;[3-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium
• InChIKey: FKQZCCNYTGBVPK-UHFFFAOYSA-M
• INCHI: 1S/C16H15F3I.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)20-14-6-4-5-13(9-14)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=CC(=C2)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 45379265
• Molecular Weight: 540.26
• Reaxy-Rn: 20040214

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: Iodobenzenes Aryl iodides Organoiodides Organofluorides Organic salts Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethylbenzene - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Hydrocarbon derivative - Organic salt - 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
• Melt Point(°C): 183 °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: 448.000
• 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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