Butyl Trifluoromethanesulfonate - ≥97% , CAS No.75618-25-6

CAS: 75618-25-6 Cat. No.: B334308 Molecular Weight: 206.18 EC Number: 678-525-5

GRADE & PURITY ≥97%

Synonyms

DTXSID50448418 | T2034 | Methanesulfonic acid, trifluoro-, butyl ester | SEXLAQXMAFCJCO-UHFFFAOYSA-N | AKOS028108834 | SCHEMBL777643 | BUTYLTRIFLATE | Butyl Trifluoromethanesulfonate | Butyl Triflate | Trifluoromethanesulfonic Acid Butyl Ester | Trifluoro

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Butyl Trifluoromethanesulfonate has been used in synthesis experiments utilizing Kumada–Corriu conditions. It has also been used an an initiator in the synthesis of amphiphilic polymers which were used in determining the ideal conditions for gold-catalyzed allene cycloisomerizations under aqueous micellar condition. Additionally, Butyl Trifluoromethanesulfonate has been used as an electrophile towards tertiary amines to facilitate isolation of newly synthesized alkylated aromatic aminoboranes.

Specifications

Synonyms

DTXSID50448418 | T2034 | Methanesulfonic acid, trifluoro-, butyl ester | SEXLAQXMAFCJCO-UHFFFAOYSA-N | AKOS028108834 | SCHEMBL777643 | BUTYLTRIFLATE | Butyl Trifluoromethanesulfonate | Butyl Triflate | Trifluoromethanesulfonic Acid Butyl Ester | Trifluoro

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504765731
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765731
• Canonical Smiles: CCCCOS(=O)(=O)C(F)(F)F
• IUPAC Name: butyl trifluoromethanesulfonate
• InChIKey: SEXLAQXMAFCJCO-UHFFFAOYSA-N
• INCHI: 1S/C5H9F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h2-4H2,1H3
• Isomeric SMILES: CCCCOS(=O)(=O)C(F)(F)F
• Molecular Weight: 206.18
• Reaxy-Rn: 4178222
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4178222&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: Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trifluoromethanesulfonate - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Sulfonyl - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen 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

• Boil Point(°C): 50° C at 1.9 kPa
• Molecular Weight: 206.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 206.022 Da
• Monoisotopic Mass: 206.022 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 213.000
• 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