(3-Bromophenyl)(mesityl)iodonium Trifluoromethanesulfonate - ≥95% , CAS No.1203709-76-5

CAS: 1203709-76-5 Cat. No.: B405701 Molecular Weight: 551.16 EC Number: 694-755-9 PubChem CID: 44550063

GRADE & PURITY ≥95%

Synonyms

(3-bromophenyl)-(2,4,6-trimethylphenyl)iodonium;trifluoromethanesulfonate | QTQFCDQRJRJUAN-UHFFFAOYSA-M | (3-Bromophenyl)(mesityl)iodonium Trifluoromethanesulfonate | B5277 | T70138 | AKOS040768339 | (3-Bromophenyl)(2,4,6-trimethylphenyl)iodonium triflate

Storage

Argon charged,Room temperature

Specifications

Synonyms

(3-bromophenyl)-(2, 4, 6-trimethylphenyl)iodonium;trifluoromethanesulfonate | QTQFCDQRJRJUAN-UHFFFAOYSA-M | (3-Bromophenyl)(mesityl)iodonium Trifluoromethanesulfonate | B5277 | T70138 | AKOS040768339 | (3-Bromophenyl)(2, 4, 6-trimethylphenyl)iodonium triflate

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200996
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200996
• Canonical Smiles: CC1=CC(=C(C(=C1)C)[I+]C2=CC=CC(=C2)Br)C.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
• InChIKey: QTQFCDQRJRJUAN-UHFFFAOYSA-M
• INCHI: 1S/C15H15BrI.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)17-14-6-4-5-13(16)9-14;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)Br)C.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 44550063
• Molecular Weight: 551.16
• Reaxy-Rn: 20041340

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: Bromobenzenes Aryl iodides Aryl bromides Organoiodides Organobromides Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Iodobenzene - Bromobenzene - Aryl iodide - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organic salt - Organoiodide - Organobromide - 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,Hygroscopic
• Melt Point(°C): 170 °C
• Molecular Weight: 551.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 549.892 Da
• Monoisotopic Mass: 549.892 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 376.000
• 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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