Potassium ((benzyl(methyl)amino)methyl)trifluoroboranuide , CAS No.936329-96-3

CAS: 936329-96-3 Cat. No.: P1009621 EC Number: 677-465-7 PubChem CID: 23706008

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: [B-](CN(C)CC1=CC=CC=C1)(F)(F)F.[K+]
• IUPAC Name: potassium;[benzyl(methyl)amino]methyl-trifluoroboranuide
• InChIKey: QHAWTOAGEFYNCG-UHFFFAOYSA-N
• INCHI: 1S/C9H12BF3N.K/c1-14(8-10(11,12)13)7-9-5-3-2-4-6-9;/h2-6H,7-8H2,1H3;/q-1;+1
• Isomeric SMILES: [B-](CN(C)CC1=CC=CC=C1)(F)(F)F.[K+]
• Alternate CAS: 936329-96-3
• PubChem CID: 23706008

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Trialkylamines Boronic acid derivatives Alkylhaloboranes Organic metalloid salts Organic metal halides Organic potassium salts Monoalkylboranes Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Boronic acid derivative - Alkylhaloborane - Tertiary amine - Tertiary aliphatic amine - Organic metal halide - Organic alkali metal salt - Organic metalloid salt - Amine - Organic nitrogen compound - Organic salt - Organic potassium salt - Hydrocarbon derivative - Alkylborane - Organonitrogen compound - Organic metalloid moeity - Monoalkylborane - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 241.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 241.065 Da
• Monoisotopic Mass: 241.065 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 171.000
• 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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