potassium trifluoro((1E)-3-methoxyprop-1-en-1-yl)boranuide - ≥98% , CAS No.1025825-38-0

CAS: 1025825-38-0 Cat. No.: P954596 Molecular Weight: 178 EC Number: 690-588-0 PubChem CID: 71310488

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: [B-](C=CCOC)(F)(F)F.[K+]
• IUPAC Name: potassium;trifluoro-[(E)-3-methoxyprop-1-enyl]boranuide
• InChIKey: FTWBCMBVSLEMPY-SQQVDAMQSA-N
• INCHI: 1S/C4H7BF3O.K/c1-9-4-2-3-5(6,7)8;/h2-3H,4H2,1H3;/q-1;+1/b3-2+
• Isomeric SMILES: [B-](/C=C/COC)(F)(F)F.[K+]
• WGK Germany: 3
• PubChem CID: 71310488
• Molecular Weight: 178

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: Organic metalloid salts Organic metal halides Dialkyl ethers Organometalloid compounds Organic potassium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Boronic acid derivative - Organic metal halide - Organic alkali metal salt - Organic metalloid salt - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organic potassium salt - Organic salt - Organooxygen compound - Organic metalloid moeity - 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: 178.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 178.018 Da
• Monoisotopic Mass: 178.018 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3