CID 547330

Base Information

• Chemical Name: CID 547330
• CAS No.: 122-18-9
• Molecular Formula: C25H46ClN
• Molecular Weight: 396.1
• Hs Code.: PRICE
• Mol file: 122-18-9.mol

Synonyms:

Chemical Property of CID 547330

Chemical Property:

• Appearance/Colour: white to creamy-white crystalline powder
• Vapor Pressure: 0Pa at 25℃
• Melting Point: 55-65 °C(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 550.14°C (rough estimate)
• PSA: 0.00000
• Density: 0.9089 (rough estimate)
• LogP: 4.74830
• Storage Temp.: 2-8°C
• Water Solubility.: MODERATELY SOLUBLE
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 17
• Exact Mass: 395.3318782
• Heavy Atom Count: 27
• Complexity: 297

Purity/Quality:

99% ^*data from raw suppliers

CetalkoniumChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, N, C
• Hazard Codes: Xi,N,C
• Statements: 36/37/38-50/53-50-34-21/22
• Safety Statements: 61-45-36/37/39-26-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• Uses: Labelled Cetalkonium Chloride. Cationic quaternary ammonium surfactant germicide and fungicide. Used in leather processing, textile dyeing. A mildew preventive in silicone-based water repellents. Comp atible with many nonionic detergents. Active in moderately alkaline solutions. Anti-infective (topical). Benzyldimethylhexadecylammonium chloride is used in leather processing, textile dyeing. A mildew preventive in silicone-based water repellents. Compatible with many nonionic detergents. Active in moderately alkaline solutions. quaternary ammonium compound for use as germicide and fungicide in ophthalmie products and cosmetics like deodorants; in leather processing, textile dyeing; as a topical anti-infective.
• Therapeutic Function: Antiseptic

Technology Process of CID 547330

There total 6 articles about CID 547330 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: 92.1%

N,N-dimethylhexadecylamine (112-69-6) + benzyl chloride (100-44-7) → cetyldimethylbenzylammonium chloride (122-18-9)

Guidance literature:

In ethanol; at 40 ℃; for 6h; Solvent; Temperature; Large scale;

Reference yield:

1-Hexadecanol (36653-82-4,124-29-8) → cetyldimethylbenzylammonium chloride (122-18-9)

Guidance literature:

Multi-step reaction with 3 steps

1: zinc chloride, hydrogen chloride / 140 °C

2: H₂O / 140 - 150 °C

3: H₂O / 60 - 65 °C

With hydrogenchloride; zinc(II) chloride; In water;

DOI:10.1007/BF00779905

Reference yield:

benzyl chloride (100-44-7) + cetyldimethylbenzylammonium acetate (30912-93-7) → Benzyl acetate (140-11-4) + cetyldimethylbenzylammonium chloride (122-18-9)

Guidance literature:

In 1,4-dioxane; at 40 - 60 ℃; Rate constant; Thermodynamic data; Kinetics; ΔH(excit.), ΔS(excit.), ΔG(excit.) at 333.15 K; also in n-hexane and toluene;

DOI:10.1021/ja00344a024

upstream raw materials:

N,N'-dimethylbenzylamine

1-Chlorohexadecan

N,N-dimethylhexadecylamine

benzyl chloride

Downstream raw materials:

4-(4-methylphenoxy)aniline

C₂F₆NO₄S₂^(1-)*C₂₅H₄₆N⁽¹⁺⁾

benzyl (5R,6R)-3-[(E)-2-acetamidoethenylthio]-6-[(1S)-1-ethoxy-sulphonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0.]hept-2-ene-2-carboxylate

Refernces

• 1、 Novaki, Luzia P.,El Seoud, Omar A.. "Solvatochromism in aqueous micellar solutions: Effects of the molecular structures of solvatochromic probes and cationic surfactants". . p. 1957 - 1964. Retrieved 1999.
• 2、 -. "Benzalkonium chloride preparation method". Paragraph 0035-0036; 0045-0048. . Retrieved 2019/04/26.
• 3、 -. "Benzalkonium chloride monomer synthesis technology". Paragraph 0018; 0023. . Retrieved 2017/09/01.