Tris(2,2,2-trifluoroethyl) Borate - ≥95%(T) , CAS No.659-18-7

CAS: 659-18-7 Cat. No.: T162886 Molecular Weight: 307.91 EC Number: 689-073-3 PubChem CID: 3599767

GRADE & PURITY ≥95%(T)

Synonyms

Sheppard Amidation Reagent | Tris(2,2,2-trifluoroethoxy)boron | Boric Acid Tris(2,2,2-trifluoroethyl) Ester | Tris(2,2,2-trifluoroethoxy)boron

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Reagent can promote the direct formation of amides from carboxylic acids and amines under thermal and microwave conditions.

Specifications

Synonyms

Sheppard Amidation Reagent | Tris(2, 2, 2-trifluoroethoxy)boron | Boric Acid Tris(2, 2, 2-trifluoroethyl) Ester | Tris(2, 2, 2-trifluoroethoxy)boron

Specifications & Purity

≥95%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 504762627
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762627
• Canonical Smiles: B(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F
• IUPAC Name: tris(2,2,2-trifluoroethyl) borate
• InChIKey: DIEXQJFSUBBIRP-UHFFFAOYSA-N
• INCHI: 1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2
• Isomeric SMILES: B(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F
• WGK Germany: 3
• PubChem CID: 3599767
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 307.91
• Reaxy-Rn: 1714040

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic oxoanionic compounds
• Alternative Parents: Organic metalloid salts Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic borate - Organic metalloid salt - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic oxoanionic compounds. These are organic compounds containing an oxoanion.
• 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: 1.298
• Flash Point(°C): 43.3 ℃
• Boil Point(°C): 125 °C
• Molecular Weight: 307.910 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 308.027 Da
• Monoisotopic Mass: 308.027 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 217.000
• 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

XLogP3

References

1. Chunfeng Chen, Jinlong Chen, Shuangshuang Tan, Xueting Huang, Yaoyao Du, Bo Shang, Baihua Qu, Guangsheng Huang, Xiaoyuan Zhou, Jingfeng Wang, Lingjie Li, Fusheng Pan.  (2023)  Regulating solvation sheath by introducing multifunctional fluoride boronic esters for highly efficient magnesium stripping/plating.  Energy Storage Materials,      [PMID:] [10.1016/j.ensm.2023.102792]

2. Xueting Huang, Jiaxin Wen, Jinglei Lei, Guangsheng Huang, Fusheng Pan, Lingjie Li.  (2022)  Facile and Economic Synthesis of Robust Non-Nucleophilic Electrolyte for High-Performance Rechargeable Magnesium Batteries.  ACS Applied Materials & Interfaces,      [PMID:35133809] [10.1021/acsami.1c19971]