2,6-Di-tert-butyl-4-methylpyrylium Trifluoromethanesulfonate - ≥97% , CAS No.59643-43-5

CAS: 59643-43-5 Cat. No.: D154541 Molecular Weight: 356.4 EC Number: 676-632-1

GRADE & PURITY ≥97%

Synonyms

FT-0610726 | D90061 | OTVABNVGYCQZFO-UHFFFAOYSA-M | DTXSID40371620 | 2,6-DI-TERT-BUTYL-4-METHYL-PYRANYLIUM, TRIFLUORO-METHANESULFONATE | A832396 | AKOS015852989 | 2,6-ditert-butyl-4-methylpyrylium; trifluoromethanesulfonate | D2420 | 2-(3-Fluoro-phenyl)th

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0610726 | D90061 | OTVABNVGYCQZFO-UHFFFAOYSA-M | DTXSID40371620 | 2, 6-DI-TERT-BUTYL-4-METHYL-PYRANYLIUM, TRIFLUORO-METHANESULFONATE | A832396 | AKOS015852989 | 2, 6-ditert-butyl-4-methylpyrylium; trifluoromethanesulfonate | D2420 | 2-(3-Fluoro-phenyl)th

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192841
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192841
• Canonical Smiles: CC1=CC(=[O+]C(=C1)C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate
• InChIKey: OTVABNVGYCQZFO-UHFFFAOYSA-M
• INCHI: 1S/C14H23O.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: CC1=CC(=[O+]C(=C1)C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Molecular Weight: 356.4
• Reaxy-Rn: 3644038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3644038&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Oxacyclic compounds Organooxygen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Heteroaromatic compound - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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

• Melt Point(°C): 172 °C
• Molecular Weight: 356.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 356.127 Da
• Monoisotopic Mass: 356.127 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 329.000
• 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: 2

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