p-Tolyl Trifluoromethanesulfonate - ≥95%(GC) , CAS No.29540-83-8

CAS: 29540-83-8 Cat. No.: P160507 Molecular Weight: 240.2 EC Number: 626-588-4 PubChem CID: 572481

GRADE & PURITY ≥95%(GC)

Synonyms

4-Methylphenyl trifluoromethanesulfonate # | 4-Tolyl trifluoromethanesulfonate | D92626 | p-Tolyl trifluoromethanesulfonate, 97% | p-Tolyl triflate | Trifluoromethanesulfonic Acid p-Tolyl Ester | (4-methylphenyl) trifluoromethanesulfonate | SCHEMBL2750188

Storage

Room temperature

Shipped In

Normal

Overview

Usually used in the asymmetric α-arylation of ketones and arylation of pyridine N-oxide.

Specifications

Synonyms

4-Methylphenyl trifluoromethanesulfonate # | 4-Tolyl trifluoromethanesulfonate | D92626 | p-Tolyl trifluoromethanesulfonate, 97% | p-Tolyl triflate | Trifluoromethanesulfonic Acid p-Tolyl Ester | (4-methylphenyl) trifluoromethanesulfonate | SCHEMBL2750188

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504759308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759308
• Canonical Smiles: CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (4-methylphenyl) trifluoromethanesulfonate
• InChIKey: XXSBXVHIYGQWDV-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h2-5H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 572481
• Molecular Weight: 240.2
• Reaxy-Rn: 2333262

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 Toluenes Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Trifluoromethanesulfonate - Toluene - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - 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

• Refractive Index: 1.44
• Flash Point(°F): 192.2 °F
• Flash Point(°C): 89 °C
• Boil Point(°C): 115 °C/50 mmHg
• Molecular Weight: 240.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 240.007 Da
• Monoisotopic Mass: 240.007 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 296.000
• 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