Triflate de difluorométhyle - ≥95% , CAS No.1885-46-7

CAS: 1885-46-7 Cat. No.: D168172 Formule: C₂HF₅O₃S Poids moléculaire: 200.08 Numéro CE: 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

Stocker à 2-8°C, chargé d'argon

Shipped In

Glace humide

Vue d’ensemble

Le triflate de difluorométhyle (HCF2OTf) est un réactif liquide facile à manipuler, stable dans l'air et n'appauvrissant pas la couche d'ozone pour la difluorométhylation. Il peut être préparé en faisant réagir le trifluorométhyltriméthylsilane (TMSCF3) et l'acide triflique en présence de tétrachlorure de titane (TiCl4)

Specifications

Synonymes

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

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Stocker à 2-8°C, chargé d'argon

Expédié en

Glace humide

Pureté

≥95%

Noms et identifiants

Pubchem Sid

508812114

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508812114

Sourires canoniques

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

Isomères SMILES

C(OS(=O)(=O)C(F)(F)F)(F)F

WGK Allemagne

3

Poids moléculaire

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
    • Classe 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
• Classe: 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

Propriétés chimiques et physiques

• Sensibilité: Air and moisture sensitive
• Point d'éclair (°F): 134.6 °F
• Point d'éclair (°C): 57 °C
• Poids moléculaire: 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