Diphenyliodonium Tetrafluoroborate - ≥98% , CAS No.313-39-3

CAS: 313-39-3 Cat. No.: D961777 EC Number: 878-566-0 PubChem CID: 11122160

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: [B-](F)(F)(F)F.C1=CC=C(C=C1)[I+]C2=CC=CC=C2
• IUPAC Name: diphenyliodanium;tetrafluoroborate
• InChIKey: TWLPOQNWSLYHQW-UHFFFAOYSA-N
• INCHI: 1S/C12H10I.BF4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)5/h1-10H;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.C1=CC=C(C=C1)[I+]C2=CC=CC=C2
• Alternate CAS: 313-39-3
• PubChem CID: 11122160
• NSC Number: 106641

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: Aryl iodides Organic metalloid salts Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Iodobenzene - Aryl iodide - Aryl halide - Organic metalloid salt - 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

• Molecular Weight: 367.920 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 367.986 Da
• Monoisotopic Mass: 367.986 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 135.000
• 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

References

1. Jing Guo, Yaru Feng, Jinjun Zhang, Jing Zhang, Ping−An Chen, Huan Wei, Xincan Qiu, Yu Liu, Jiangnan Xia, Huajie Chen, Yugang Bai, Lang Jiang, Yuanyuan Hu.  (2025)  Investigating the doping performance of an ionic dopant for organic semiconductors and thermoelectric applications.  Journal of Semiconductors,  46  (8): (082801).  [PMID:] [10.1088/1674-4926/25010027]