Tetrabutylammonium chloride hydrate - ≥98% , CAS No.37451-68-6

CAS: 37451-68-6 Cat. No.: T138759 Molecular Weight: 277.92(as Anhydrous) Beilstein Registry Number: 3765327 EC Number: 670-485-7 PubChem CID: 16212273

GRADE & PURITY ≥98%

Synonyms

W-106535 | D70422 | DS-4346 | TBAC | tetrabutylazanium;chloride;hydrate | BCP24452 | D70424 | Tetrabutyl ammonium chloride xhydrate | Tetrabutylammonium chloride monohydrate | FODWRUPJCKASBN-UHFFFAOYSA-M | AKOS016009010 | C16H38ClNO | FT-0639374 | tetrabu

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

Tetrabutylammonium chloride  hydrate has been used as a phase transfer catalyst in the synthesis of fullerenols and in Heck-type palladium-catalyzed vinylation of organic halides in water；
Tetrabutylammonium chloride  hydrate has also been reported to be a promising candidate for cool energy storage material.

Specifications

Synonyms

W-106535 | D70422 | DS-4346 | TBAC | tetrabutylazanium;chloride;hydrate | BCP24452 | D70424 | Tetrabutyl ammonium chloride xhydrate | Tetrabutylammonium chloride monohydrate | FODWRUPJCKASBN-UHFFFAOYSA-M | AKOS016009010 | C16H38ClNO | FT-0639374 | tetrabu

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199149
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199149
• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.O.[Cl-]
• IUPAC Name: tetrabutylazanium;chloride;hydrate
• InChIKey: FODWRUPJCKASBN-UHFFFAOYSA-M
• INCHI: 1S/C16H36N.ClH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;1H;1H2/q+1;;/p-1
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.[Cl-]
• WGK Germany: 3
• Alternate CAS: 88641-55-8
• PubChem CID: 16212273
• Molecular Weight: 277.92(as Anhydrous)
• Beilstein: 3765327

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• 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

• Solubility: Soluble in cold water.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 41-44 °C
• Molecular Weight: 295.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 295.264 Da
• Monoisotopic Mass: 295.264 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 116.000
• 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: 3

XLogP3

References

1. Kun Chen, Guixin Wang, Xuedong Wang, Huili Wang.  (2023)  A smartphone-based ratiometric fluoroprobe based on blue-red dual-emission signals of thiochrome and copper nanoclusters for sensitive assay of metam-sodium in cucumbers.  TALANTA,      [PMID:37207510] [10.1016/j.talanta.2023.124673]

2. Wenbo Li, Duoling Cao, Xiaorui Zhu, Zhiguang Guo, Li Wan, Xu Zhang, Xiuhua Zhang, Yuebin Li, Xiaoming Ren, Xianbao Wang, Dominik Eder, Shimin Wang.  (2022)  Reduced Eloss of Planar-Structured Carbon Counter Electrode-Based CsPbI3 Solar Cells with Tetrabutylammonium Halide-Modified SnO2.  ACS Applied Energy Materials,      [PMID:] [10.1021/acsaem.2c02722]

3. Shaomin Ma, Xiuyi Jin, Huan Wei, Yue Liu, Ming Guo.  (2021)  Hydrophobic deep eutectic solvent-based ultrasonic-assisted liquid-liquid micro-extraction combined with HPLC-FLD for diphenylamine determination in fruit.  Food Additives and Contaminants Part A-Chemistry Analysis Control Exposure & Risk Assessment,      [PMID:33332984] [10.1080/19440049.2020.1852320]