4-Acetylphenyl Trifluoromethanesulfonate - ≥95%(GC) , CAS No.109613-00-5

CAS: 109613-00-5 Cat. No.: A151589 Molecular Weight: 268.21 EC Number: 626-611-8

GRADE & PURITY ≥95%(GC)

Synonyms

FT-0642681 | Trifluoromethanesulfonic acid 4-acetyphenyl ester | 4-Acetylphenyl trifluoromethanesulfonate, 99% | 4-Acetylphenyltrifluoromethanesulphonate | 4-Acetylphenyl trifluoromethanesulfonate | T1709 | SCHEMBL1713127 | (4-acetylphenyl) trifluorometha

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Acetylphenyl trifluoromethanesulfonate (4-acetylphenyl triflate) is an aryl triflate. It undergoes palladium-catalyzed cross-coupling reaction with optically active (2-cyclohexenyl)difluorophenylsilane to form corresponding cross-coupled product.

Specifications

Synonyms

FT-0642681 | Trifluoromethanesulfonic acid 4-acetyphenyl ester | 4-Acetylphenyl trifluoromethanesulfonate, 99% | 4-Acetylphenyltrifluoromethanesulphonate | 4-Acetylphenyl trifluoromethanesulfonate | T1709 | SCHEMBL1713127 | (4-acetylphenyl) trifluorometha

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488193406
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193406
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (4-acetylphenyl) trifluoromethanesulfonate
• InChIKey: RUMMIUOXQGFCEP-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 268.21
• Reaxy-Rn: 3652974
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3652974&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Trifluoromethanesulfonates Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenoxy compound - Trifluoromethanesulfonate - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Sulfonic acid ester - Benzenoid - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Organosulfur compound - Organofluoride - Organohalogen compound - Organic oxide - Halomethane - Alkyl fluoride - Hydrocarbon derivative - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 1.47
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 75-76°C/0.35mmHg
• Molecular Weight: 268.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 268.002 Da
• Monoisotopic Mass: 268.002 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 374.000
• 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