TBDMS triflate - ≥98% , CAS No.69739-34-0

CAS: 69739-34-0 Cat. No.: B106950 Molecular Weight: 264.34 Beilstein Registry Number: 2370068 EC Number: 274-102-0

GRADE & PURITY ≥98%

Synonyms

(1,1-Dimethylethyl)dimethylsilyl 1,1,1-trifluoromethanesulfonate | tert-butyldimethylsilyl trifluormethanesulfonate | tertbutyldimethylsilyl trifluoromethanesulfonate | Tert-butyldimethylsilyl trifluoromethanesulfonate | tert-butyldimethylsilyl trifluorom

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Usually used to introduce a bulky tert-butyl dimethylsilyl group onto a cis-bis(alkenyl)oxirane facilitating a room temperature Cope rearrangement to a 2-CF3-4,5-dihydrooxepin.And also can promotes a rapid and efficient chalcogenide-Morita-Baylis-Hillman reaction together with a thiolane.

Specifications

Synonyms

(1, 1-Dimethylethyl)dimethylsilyl 1, 1, 1-trifluoromethanesulfonate | tert-butyldimethylsilyl trifluormethanesulfonate | tertbutyldimethylsilyl trifluoromethanesulfonate | Tert-butyldimethylsilyl trifluoromethanesulfonate | tert-butyldimethylsilyl trifluorom

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F
• IUPAC Name: [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate
• InChIKey: WLLIXJBWWFGEHT-UHFFFAOYSA-N
• INCHI: 1S/C7H15F3O3SSi/c1-6(2,3)15(4,5)13-14(11,12)7(8,9)10/h1-5H3
• Isomeric SMILES: CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• UN Number: 2920
• Molecular Weight: 264.34
• Beilstein: 2370068
• Reaxy-Rn: 2370068
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2370068&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Trialkylheterosilanes Sulfonyls Methanesulfonates Trihalomethanes Organic metalloid salts Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trifluoromethanesulfonate - Methanesulfonate - Trialkylheterosilane - Sulfonyl - Trihalomethane - Organoheterosilane - Organic metalloid salt - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic salt - Organosilicon compound - Organic oxide - Organosulfur compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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

• Solubility: Slightly miscible with chloroform.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.385
• Flash Point(°C): 36℃
• Boil Point(°C): 65-67°C
• Molecular Weight: 264.340 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 264.046 Da
• Monoisotopic Mass: 264.046 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 321.000
• 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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