Barium trifluoromethanesulfonate - ≥98% , CAS No.2794-60-7

CAS: 2794-60-7 Cat. No.: B101019 Molecular Weight: 435.47 Beilstein Registry Number: 3729346 EC Number: 220-526-6

GRADE & PURITY ≥98%

Synonyms

Trifluoromethanesulfonic acid barium salt | DXJURUJRANOYMX-UHFFFAOYSA-L | Methanesulfonic acid, trifluoro-, barium salt | Methanesulfonic acid, 1,1,1-trifluoro-, barium salt (2:1) | SCHEMBL437396 | BARIUMTRIFLUOROMETHANESULFONATE | (-)-CIS,TRANS-ABSCISICA

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

Trifluoromethanesulfonic acid barium salt | DXJURUJRANOYMX-UHFFFAOYSA-L | Methanesulfonic acid, trifluoro-, barium salt | Methanesulfonic acid, 1, 1, 1-trifluoro-, barium salt (2:1) | SCHEMBL437396 | BARIUMTRIFLUOROMETHANESULFONATE | (-)-CIS, TRANS-ABSCISICA

Specifications & Purity

≥98%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185203
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185203
• Canonical Smiles: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ba+2]
• IUPAC Name: barium(2+);trifluoromethanesulfonate
• InChIKey: DXJURUJRANOYMX-UHFFFAOYSA-L
• INCHI: 1S/2CHF3O3S.Ba/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2
• Isomeric SMILES: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ba+2]
• WGK Germany: 1
• UN Number: 1564
• Molecular Weight: 435.47
• Beilstein: 3729346
• Reaxy-Rn: 3729346
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3729346&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Organic metal halides Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Methanesulfonate - Organosulfonic acid - Sulfonyl - Trihalomethane - Organic metal halide - Halomethane - Hydrocarbon derivative - Organic salt - Organic oxide - Organosulfur compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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

• Solubility: Soluble in water
• Sensitivity: Hygroscopic.
• Melt Point(°C): >300°C
• Molecular Weight: 435.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 435.809 Da
• Monoisotopic Mass: 435.809 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 145.000
• 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: 3

XLogP3

References

1. Cholho Choe, Ling Yang, Zhanao Lv, Wanling Mo, Zhuqi Chen, Guangxin Li, Guochuan Yin.  (2015)  Redox-inactive metal ions promoted the catalytic reactivity of non-heme manganese complexes towards oxygen atom transfer.  DALTON TRANSACTIONS,  44  (19): (9182-9192).  [PMID:25904197] [10.1039/C4DT03993A]