Pentafluorophenyl Trifluoromethanesulfonate - ≥97% , CAS No.60129-85-3

CAS: 60129-85-3 Cat. No.: P160124 Molecular Weight: 316.12 EC Number: 808-204-9 PubChem CID: 10041425

GRADE & PURITY ≥97%

Synonyms

T72685 | SCHEMBL775660 | BBL104042 | Pentafluorophenyl triflate | AKOS016015577 | (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate | Trifluoromethanesulfonic Acid Pentafluorophenyl Ester | Perfluorophenyl trifluoromethanesulfonate | OTTBRWDUQHDNBY-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

T72685 | SCHEMBL775660 | BBL104042 | Pentafluorophenyl triflate | AKOS016015577 | (2, 3, 4, 5, 6-pentafluorophenyl) trifluoromethanesulfonate | Trifluoromethanesulfonic Acid Pentafluorophenyl Ester | Perfluorophenyl trifluoromethanesulfonate | OTTBRWDUQHDNBY-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)F)F)F)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate
• InChIKey: OTTBRWDUQHDNBY-UHFFFAOYSA-N
• INCHI: 1S/C7F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)OS(=O)(=O)C(F)(F)F
• PubChem CID: 10041425
• Molecular Weight: 316.12
• Reaxy-Rn: 2305942

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Trifluoromethanesulfonates Fluorobenzenes Sulfonic acid esters Organosulfonic acid esters Aryl fluorides Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Trifluoromethanesulfonate - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Halomethane - Organic oxide - Alkyl halide - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.39
• Flash Point(°C): 89 °C
• Boil Point(°C): 40°C/0.5mmHg(lit.)
• Molecular Weight: 316.130 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 2
• Exact Mass: 315.944 Da
• Monoisotopic Mass: 315.944 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 401.000
• 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