Potassium ((propan-2-yloxy)methyl)trifluoroborate - ≥95% , CAS No.1394048-67-9

CAS: 1394048-67-9 Cat. No.: P1028361 Molecular Weight: 180.02 EC Number: 838-520-2 PubChem CID: 49761716

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: [B-](COC(C)C)(F)(F)F.[K+]
• IUPAC Name: potassium;trifluoro(propan-2-yloxymethyl)boranuide
• InChIKey: KDQBERXCEPZFHT-UHFFFAOYSA-N
• INCHI: 1S/C4H9BF3O.K/c1-4(2)9-3-5(6,7)8;/h4H,3H2,1-2H3;/q-1;+1
• Isomeric SMILES: [B-](COC(C)C)(F)(F)F.[K+]
• PubChem CID: 49761716
• Molecular Weight: 180.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid derivatives
• Alternative Parents: Alkylhaloboranes Organic metalloid salts Organic metal halides Dialkyl ethers Organic potassium salts Monoalkylboranes Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Boronic acid derivative - Alkylhaloborane - Dialkyl ether - Ether - Organic metal halide - Organic metalloid salt - Organic alkali metal salt - Organic oxygen compound - Monoalkylborane - Hydrocarbon derivative - Organic potassium salt - Organic salt - Organooxygen compound - Organic metalloid moeity - Alkylborane - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acid derivatives. These are compounds comprising any derivative of the boronic acid functional group, with the general structure RB(X)Y (R=alkyl, aryl; X,Y= any O, N, Hal residue).
• 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

• Molecular Weight: 180.020 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 180.034 Da
• Monoisotopic Mass: 180.034 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 85.100
• 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

XLogP3