Potassium (3-carbamoylphenyl)trifluoroborate - ≥96% , CAS No.1323952-09-5

CAS: 1323952-09-5 Cat. No.: P937602 Molecular Weight: 227.04 PubChem CID: 91659189

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: [B-](C1=CC(=CC=C1)C(=O)N)(F)(F)F.[K+]
• IUPAC Name: potassium;(3-carbamoylphenyl)-trifluoroboranuide
• InChIKey: NDWKAOLWSYUGOE-UHFFFAOYSA-N
• INCHI: 1S/C7H6BF3NO.K/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H2,12,13);/q-1;+1
• Isomeric SMILES: [B-](C1=CC(=CC=C1)C(=O)N)(F)(F)F.[K+]
• PubChem CID: 91659189
• Molecular Weight: 227.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Primary carboxylic acid amides Boronic acid derivatives Organic metalloid salts Organic metal halides Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic zwitterions Organic potassium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid derivative - Carboxamide group - Primary carboxylic acid amide - Organic metal halide - Organic alkali metal salt - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic potassium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 227.040 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 227.013 Da
• Monoisotopic Mass: 227.013 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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

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