Potassium trifluoro(1H-indol-6-yl)borate - ≥97% , CAS No.1111733-01-7

CAS: 1111733-01-7 Cat. No.: P948634 Molecular Weight: 223.04 PubChem CID: 25213125

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: [B-](C1=CC2=C(C=C1)C=CN2)(F)(F)F.[K+]
• IUPAC Name: potassium;trifluoro(1H-indol-6-yl)boranuide
• InChIKey: QRRROZIXUXOCTN-UHFFFAOYSA-N
• INCHI: 1S/C8H6BF3N.K/c10-9(11,12)7-2-1-6-3-4-13-8(6)5-7;/h1-5,13H;/q-1;+1
• Isomeric SMILES: [B-](C1=CC2=C(C=C1)C=CN2)(F)(F)F.[K+]
• PubChem CID: 25213125
• Molecular Weight: 223.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Boronic acid derivatives Organic metalloid salts Organic metal halides Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic potassium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Boronic acid derivative - Organic metal halide - Azacycle - Organic alkali metal salt - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic potassium salt - Organonitrogen compound - Organic metalloid moeity - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 223.050 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 223.018 Da
• Monoisotopic Mass: 223.018 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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: 2

XLogP3