Difluoromethyl triflate - ≥95% , CAS No.1885-46-7

CAS: 1885-46-7 Cat. No.: D168172 Peso molecular: 200.08 Número EC: 808-845-4

GRADE & PURITY ≥95%

Synonyms

Difluoromethyl trifluoromethanesulfonate | AT13021 | Difluoromethyltrifluoromethanesulfonate | difluoromethyl trifluormethanesulphonate | difluoromethyl trifluoromethanesulphonate | DTXSID501015841 | SY272379 | MFCD28054469 | InChI=1/C2HF5O3S/c3-1(4)10-11

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Difluoromethyl triflate (HCF2OTf) is an easy to handle, air-stable and non-ozone-depleting liquid reagent for difluoromethylation. It can be prepared by reacting trifluoromethyltrimethylsilane (TMSCF3) and triflic acid in the presence of titanium tetrachloride (TiCl4)

Specifications

Sinónimos

Difluoromethyl trifluoromethanesulfonate | AT13021 | Difluoromethyltrifluoromethanesulfonate | difluoromethyl trifluormethanesulphonate | difluoromethyl trifluoromethanesulphonate | DTXSID501015841 | SY272379 | MFCD28054469 | InChI=1/C2HF5O3S/c3-1(4)10-11

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C(OS(=O)(=O)C(F)(F)F)(F)F
• IUPAC Name: difluoromethyl trifluoromethanesulfonate
• InChIKey: DAANAKGWBDWGBQ-UHFFFAOYSA-N
• INCHI: 1S/C2HF5O3S/c3-1(4)10-11(8,9)2(5,6)7/h1H
• Isómeros SMILES: C(OS(=O)(=O)C(F)(F)F)(F)F
• WGK Alemania: 3
• Peso molecular: 200.08
• Reaxy-Rn: 1870187
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1870187&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Air and moisture sensitive
• Punto de inflamación (°F): 134.6 °F
• Punto de inflamación (°C): 57 °C
• Peso molecular: 200.090 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 199.957 Da
• Monoisotopic Mass: 199.957 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 209.000
• 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