Cetalkonium bromide

Base Information

• Chemical Name: Cetalkonium bromide
• CAS No.: 3529-04-2
• Molecular Formula: C25H46 N . Br
• Molecular Weight: 440.551
• Hs Code.: 2923900090
• European Community (EC) Number: 222-556-5
• NSC Number: 263517
• UNII: UHU0390Z3J
• DSSTox Substance ID: DTXSID90956729
• Wikidata: Q27291082
• ChEMBL ID: CHEMBL2414246
• Mol file: 3529-04-2.mol

Synonyms:Cetalkonium bromide;3529-04-2;n-benzyl-n,n-dimethylhexadecan-1-aminium bromide;Cetylbenzyldimethylammonium bromide;hexadecyldimethylbenzyl ammonium bromide;benzyl-hexadecyl-dimethylazanium;bromide;UHU0390Z3J;NSC-263517;C25H46N;C25-H46-N;SINNOQUAT BC 95;UNII-UHU0390Z3J;SCHEMBL231765;CHEMBL2414246;cetyldimethylbenzylammonium bromide;DTXSID90956729;EINECS 222-556-5;MFCD00031550;NSC263517;benzyldimethylhexadecylammonium bromide;cetyl benzyl dimethyl ammonium bromide;cetyl dimethyl benzyl ammonium bromide;hexadecyldimethylbenzylammonium bromide;AKOS015960591;NSC 263517;Benzyl(hexadecyl)dimethylammonium bromide;CETYLBENZYLDIMETHYLAMMONIUMBROMIDE;FT-0712615;Q27291082;BENZENEMETHANAMINIUM, N-HEXADECYL-N,N-DIMETHYL-, BROMIDE (1:1)

Chemical Property of Cetalkonium bromide

Chemical Property:

• Appearance/Colour: detailed see specifications
• Melting Point: 68-70 °C
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: g/cm³
• LogP: 4.74830
• Storage Temp.: Sealed in dry,Room Temperature
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 17
• Exact Mass: 439.28136
• Heavy Atom Count: 27
• Complexity: 291

Purity/Quality:

99%, ^*data from raw suppliers

N-Benzyl-N,N-dimethylhexadecan-1-aminiumbromide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]

Technology Process of Cetalkonium bromide

There total 1 articles about Cetalkonium bromide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 84.0%

N,N'-dimethylbenzylamine (103-83-3) + hexadecanyl bromide (112-82-3) → N-benzyl-N,N-dimethylhexadecane-1-ammonium bromide (3529-04-2)

Guidance literature:

In acetonitrile; for 24h; Reflux;

DOI:10.1016/j.ejmech.2013.05.033

upstream raw materials:

N,N'-dimethylbenzylamine

hexadecanyl bromide

Refernces

• 1、 Kuca, Kamil,Marek, Jan,Stodulka, Petr,Musilek, Kamil,Hanusova, Petra,Hrabinova, Martina,Jun, Daniel. "Preparation of benzalkonium salts differing in the length of a side alkyl Chain". . p. 2341 - 2347. Retrieved 2008/02/14.