Benzyltrimethylammonium dichloroiodate - ≥95% , CAS No.114971-52-7

CAS: 114971-52-7 Cat. No.: B138050 Molecular Weight: 348.05 Beilstein Registry Number: 4611949 EC Number: 601-338-7 PubChem CID: 2724680

GRADE & PURITY ≥95%

Synonyms

SY011391 | FT-0622868 | AKOS005259691 | MFCD00075259 | Benzyltrimethylammonium dichloroiodate | Benzyltrimethylammonium dichloroiodide | Trimethylbenzylammonium Dichloroiodate | B1604 | benzyl trimethylammonium dichloroiodate | DS-16714 | Benzenemethanami

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Benzyltrimethylammonium dichloroiodate is used in the mechanism of oxidation. It has also been shown as a convenient iodinating reagent, and used in the α-chlorination of tertiary enaminones.

Specifications

Synonyms

SY011391 | FT-0622868 | AKOS005259691 | MFCD00075259 | Benzyltrimethylammonium dichloroiodate | Benzyltrimethylammonium dichloroiodide | Trimethylbenzylammonium Dichloroiodate | B1604 | benzyl trimethylammonium dichloroiodate | DS-16714 | Benzenemethanami

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504760913
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760913
• Canonical Smiles: C[N+](C)(C)CC1=CC=CC=C1.Cl[I-]Cl
• InChIKey: PPDJNZTUDFPAHX-UHFFFAOYSA-N
• INCHI: 1S/C10H16N.Cl2I/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1
• Isomeric SMILES: C[N+](C)(C)CC1=CC=CC=C1.Cl[I-]Cl
• WGK Germany: 3
• PubChem CID: 2724680
• Molecular Weight: 348.05
• Beilstein: 4611949
• Reaxy-Rn: 4611949

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Alkyldimethylbenzylammonium halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyldimethylbenzylammonium halides
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyldimethylbenzylammonium halide - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldimethylbenzylammonium halides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a halogen ion and have the general structure R1[N+](CH3)(CH3)R2.[X-], where R1 = benzyl group, R2 = alkyl chain, and X = halogen atom.
• 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

• Sensitivity: Moisture &Light sensitive.
• Melt Point(°C): 124-128 °C
• Molecular Weight: 348.050 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 346.97 Da
• Monoisotopic Mass: 346.97 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 109.000
• 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