3,3'-Bis(trimethylsilyl)biphenyl-4,4'-diyl Bis(trifluoromethanesulfonate) - ≥98%(GC) , CAS No.828282-80-0

CAS: 828282-80-0 Cat. No.: B152430 Molecular Weight: 594.69 EC Number: 678-219-1

GRADE & PURITY ≥98%(GC)

Synonyms

B3047 | FDAGZCNNWNNCEK-UHFFFAOYSA-N | DTXSID50479469 | [4-[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate | 3,3'-Bis(trimethylsilyl)biphenyl-4,4'-diyl Ditriflate | AKOS015856667 | MFCD10566878 | 3,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

B3047 | FDAGZCNNWNNCEK-UHFFFAOYSA-N | DTXSID50479469 | [4-[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate | 3, 3'-Bis(trimethylsilyl)biphenyl-4, 4'-diyl Ditriflate | AKOS015856667 | MFCD10566878 | 3,

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)C1=C(C=CC(=C1)C2=CC(=C(C=C2)OS(=O)(=O)C(F)(F)F)[Si](C)(C)C)OS(=O)(=O)C(F)(F)F
• IUPAC Name: [4-[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate
• InChIKey: FDAGZCNNWNNCEK-UHFFFAOYSA-N
• INCHI: 1S/C20H24F6O6S2Si2/c1-35(2,3)17-11-13(7-9-15(17)31-33(27,28)19(21,22)23)14-8-10-16(18(12-14)36(4,5)6)32-34(29,30)20(24,25)26/h7-12H,1-6H3
• Isomeric SMILES: C[Si](C)(C)C1=C(C=CC(=C1)C2=CC(=C(C=C2)OS(=O)(=O)C(F)(F)F)[Si](C)(C)C)OS(=O)(=O)C(F)(F)F
• Molecular Weight: 594.69
• Reaxy-Rn: 33216248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33216248&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Trifluoromethanesulfonates Phenoxy compounds 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: Biphenyl - 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 - Organosulfur compound - Organooxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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): 118 °C
• Molecular Weight: 594.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 594.046 Da
• Monoisotopic Mass: 594.046 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 895.000
• 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

XLogP3