[Bis(trifluoroacetoxy)iodo]benzene - ≥97% , CAS No.2712-78-9

CAS: 2712-78-9 Cat. No.: B106750 Molecular Weight: 430.04 Beilstein Registry Number: 764767 EC Number: 220-308-0 PubChem CID: 102317

GRADE & PURITY ≥97%

Synonyms

[bis(trifluoroacetoxyl)iodo]benzene | [bis(trifluoroacetoxyl)-iodo]benzene | FT-0602447 | DTXSID40181584 | DTXSID5037028 | Phenyl[bis(2,2,2-trifluoroacetoxy)]-lambda3-iodane | AKOS005146009 | BIS(TRIFLUOROACETATO)(PHENYL)IODINE | Phenylbis(trifluoroacetat

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

[bis(trifluoroacetoxyl)iodo]benzene | [bis(trifluoroacetoxyl)-iodo]benzene | FT-0602447 | DTXSID40181584 | DTXSID5037028 | Phenyl[bis(2, 2, 2-trifluoroacetoxy)]-lambda3-iodane | AKOS005146009 | BIS(TRIFLUOROACETATO)(PHENYL)IODINE | Phenylbis(trifluoroacetat

Specifications & Purity

≥97%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187296
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187296
• Canonical Smiles: C1=CC=C(C=C1)I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• IUPAC Name: [phenyl-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
• InChIKey: PEZNEXFPRSOYPL-UHFFFAOYSA-N
• INCHI: 1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 102317
• Molecular Weight: 430.04
• Beilstein: 764767

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: Dicarboxylic acids and derivatives Aryl iodides Alpha-halocarboxylic acid derivatives Carboxylic acid salts Organoiodides Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Iodobenzene - Aryl halide - Aryl iodide - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid salt - Carboxylic acid derivative - Organooxygen compound - Organoiodide - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Organic salt - Hydrocarbon derivative - Organic oxide - 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

• Sensitivity: Light sensitive.Moisture sensitive.
• Melt Point(°C): 121-125°C
• Molecular Weight: 430.040 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 429.914 Da
• Monoisotopic Mass: 429.914 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 360.000
• 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: 1

References

1. Yanli Ma, Ruijin Yang, Wei Zhao.  (2020)  Innovative Water-Insoluble Edible Film Based on Biocatalytic Crosslink of Gelatin Rich in Glutamine.  Foods,  9  (4): (503).  [PMID:32316184] [10.3390/foods9040503]

2. Linxuan Fang, Junfeng Zhou, Chunqing He, Yangqing Tao, Caiyun Wang, Menglu Dai, Haoyang Wang, Jing Sun, Qiang Fang.  (2020)  Understanding how intrinsic micro-pores affect the dielectric properties of polymers: an approach to synthesize ultra-low dielectric polymers with bulky tetrahedral units as cores.  Polymer Chemistry,  11  (15): (2674-2680).  [PMID:] [10.1039/D0PY00173B]