Anthracene-2,6-diyl Bis(trifluoromethanesulfonate) - ≥98% , CAS No.594838-61-6

CAS: 594838-61-6 Cat. No.: A151345 Molecular Weight: 474.34 EC Number: 834-537-4

GRADE & PURITY ≥98%

Synonyms

ZGOORSQUXBKABZ-UHFFFAOYSA-N | SCHEMBL13933202 | 2,6-Bis(trifluoromethanesulfonyloxy)anthracene | MFCD30725736 | T71109 | [6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate | Anthracene-2,6-diyl Bis(trifluoromethanesulfonate)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ZGOORSQUXBKABZ-UHFFFAOYSA-N | SCHEMBL13933202 | 2, 6-Bis(trifluoromethanesulfonyloxy)anthracene | MFCD30725736 | T71109 | [6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate | Anthracene-2, 6-diyl Bis(trifluoromethanesulfonate)

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771624
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771624
• Canonical Smiles: C1=CC(=CC2=CC3=C(C=C21)C=C(C=C3)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• IUPAC Name: [6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
• InChIKey: ZGOORSQUXBKABZ-UHFFFAOYSA-N
• INCHI: 1S/C16H8F6O6S2/c17-15(18,19)29(23,24)27-13-3-1-9-5-12-8-14(28-30(25,26)16(20,21)22)4-2-10(12)6-11(9)7-13/h1-8H
• Isomeric SMILES: C1=CC(=CC2=CC3=C(C=C21)C=C(C=C3)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Molecular Weight: 474.34
• Reaxy-Rn: 18941565
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18941565&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Trifluoromethanesulfonates Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene - Trifluoromethanesulfonate - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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): 116-120℃
• Molecular Weight: 474.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 473.967 Da
• Monoisotopic Mass: 473.967 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 756.000
• 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