Tetrabutylammonium p-Toluenesulfonate（TBAOTs） - ≥98% , CAS No.7182-86-7

CAS: 7182-86-7 Cat. No.: T136847 Molecular Weight: 413.66 Beilstein Registry Number: 3643278 EC Number: 230-548-8 PubChem CID: 10971700

GRADE & PURITY ≥98%

Synonyms

p-Toluenesulfonic acid tetrabutylammonium salt | TETRABUTYLAMMONIUM 4-TOLUENESULFONATE | TETRABUTYLAMMONIUMTOLUENE-4-SULFONATE | tetrabutylazanium 4-methylbenzene-1-sulfonate | EINECS 230-548-8 | FT-0636384 | Tetrabutylammonium, salt with 4-methylbenzenes

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application：

Tetrabutylammonium p-toluenesulfonate (TBAOTs) can be used as:

A phase transfer catalyst (PTC) in SN2 fluorinations.

An electrolyte in the preparation of conducting polymer polypyrrole (PPy) by electrochemical polymerization technique.

A reagent to synthesize 1-alkynyl sulfonates from 1-alkynyl-bromanes by Michael-carbene rearrangement reaction.

Specifications

Synonyms

p-Toluenesulfonic acid tetrabutylammonium salt | TETRABUTYLAMMONIUM 4-TOLUENESULFONATE | TETRABUTYLAMMONIUMTOLUENE-4-SULFONATE | tetrabutylazanium 4-methylbenzene-1-sulfonate | EINECS 230-548-8 | FT-0636384 | Tetrabutylammonium, salt with 4-methylbenzenes

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• IUPAC Name: 4-methylbenzenesulfonate;tetrabutylazanium
• InChIKey: REAVCZWUMGIGSW-UHFFFAOYSA-M
• INCHI: 1S/C16H36N.C7H8O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• WGK Germany: 3
• PubChem CID: 10971700
• Molecular Weight: 413.66
• Beilstein: 3643278

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Tetraalkylammonium salts Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Toluene - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tetraalkylammonium salt - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

Associated Targets(non-human)

Staphylococcus epidermidis (22802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive
• Melt Point(°C): 70-72℃
• Molecular Weight: 413.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 413.296 Da
• Monoisotopic Mass: 413.296 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 309.000
• 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

References

1. Fanghao Ye, Huijun Zhang, Pang Wang, Jinlong Cai, Liang Wang, Dan Liu, Tao Wang.  (2020)  Spectral Tuning of Efficient CsPbBrxCl3–x Blue Light-Emitting Diodes via Halogen Exchange Triggered by Benzenesulfonates.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.0c00312]