2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate) - ≥98% , CAS No.613676-07-6

CAS: 613676-07-6 Cat. No.: B304142 Molecular Weight: 518.59 EC Number: 835-742-1

GRADE & PURITY ≥98%

Synonyms

BZSLFYMKJPECFT-UHFFFAOYSA-N | 2,5-bis(trimethylsilyl)-1,4-phenylenyl bis(trifluoromethanesulfonate) | 2,5-bis(trimethylsilyl)-1,4-phenylenebis(trifluoromethanesulfonate) | D89145 | 1,4-Bis(trimethylsilyl)phenyl-2,5-bis(triflate) | AS-84263 | B5559 | MFCD2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BZSLFYMKJPECFT-UHFFFAOYSA-N | 2, 5-bis(trimethylsilyl)-1, 4-phenylenyl bis(trifluoromethanesulfonate) | 2, 5-bis(trimethylsilyl)-1, 4-phenylenebis(trifluoromethanesulfonate) | D89145 | 1, 4-Bis(trimethylsilyl)phenyl-2, 5-bis(triflate) | AS-84263 | B5559 | MFCD2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)C1=CC(=C(C=C1OS(=O)(=O)C(F)(F)F)[Si](C)(C)C)OS(=O)(=O)C(F)(F)F
• IUPAC Name: [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
• InChIKey: BZSLFYMKJPECFT-UHFFFAOYSA-N
• INCHI: 1S/C14H20F6O6S2Si2/c1-29(2,3)11-7-10(26-28(23,24)14(18,19)20)12(30(4,5)6)8-9(11)25-27(21,22)13(15,16)17/h7-8H,1-6H3
• Isomeric SMILES: C[Si](C)(C)C1=CC(=C(C=C1OS(=O)(=O)C(F)(F)F)[Si](C)(C)C)OS(=O)(=O)C(F)(F)F
• Molecular Weight: 518.59
• Reaxy-Rn: 9666049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9666049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Trifluoromethanesulfonates Alkylarylsilanes Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organic metalloid salts Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkylsilanes Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Trifluoromethanesulfonate - Alkylarylsilane - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Organic metalloid salt - Alkyl fluoride - Alkylsilane - Organosilicon compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• 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: Air Sensitive
• Melt Point(°C): 107 °C
• Molecular Weight: 518.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 518.014 Da
• Monoisotopic Mass: 518.014 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 746.000
• 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

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