Benzoxonium chloride

Base Information

• Chemical Name: Benzoxonium chloride
• CAS No.: 19379-90-9
• Molecular Formula: C23H42 N O2 . Cl
• Molecular Weight: 400.045
• European Community (EC) Number: 243-008-1
• NSC Number: 141905
• UNII: 12IMO9R11X
• DSSTox Substance ID: DTXSID3041906
• Wikipedia: Benzoxonium_chloride
• Wikidata: Q716544
• NCI Thesaurus Code: C73251
• ChEMBL ID: CHEMBL2104255
• Mol file: 19379-90-9.mol

Synonyms:Absonal;Bactofen;benzoxonium chloride;Bradofen;Bradophen;D-301;N-benzyl-N-dodecylbis-(beta-hydroxyethyl)ammonium chloride

Chemical Property of Benzoxonium chloride

Chemical Property:

• Melting Point: 107-109°
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 40.46000
• Density: g/cm³
• LogP: 1.91290
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 17
• Exact Mass: 399.2904073
• Heavy Atom Count: 27
• Complexity: 297

Purity/Quality:

99.9% ^*data from raw suppliers

BENZOXONIUM CHLORIDE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1.[Cl-]

Technology Process of Benzoxonium chloride

There total 5 articles about Benzoxonium chloride 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:

N-lauryldiethanolamine (1541-67-9) + benzyl chloride (100-44-7) → N-benzyl-N-dodecyl-N,N-bis(beta-hydroxyethyl)ammonium chloride (19379-90-9)

Guidance literature:

DOI:10.1007/BF00764289

Reference yield:

1-dodecyl alcohol (112-53-8) → N-benzyl-N-dodecyl-N,N-bis(beta-hydroxyethyl)ammonium chloride (19379-90-9)

Guidance literature:

Multi-step reaction with 3 steps

1: zinc chloride, hydrogen chloride / 13 h / 140 °C

2: propan-2-ol / 140 °C

3: H₂O / 60 - 65 °C

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

DOI:10.1007/BF00779905

Reference yield:

1-chlorododecane (112-52-7) → N-benzyl-N-dodecyl-N,N-bis(beta-hydroxyethyl)ammonium chloride (19379-90-9)

Guidance literature:

Multi-step reaction with 2 steps

1: propan-2-ol / 140 °C

2: H₂O / 60 - 65 °C

In water; isopropyl alcohol;

DOI:10.1007/BF00779905

upstream raw materials:

N-lauryldiethanolamine

benzyl chloride

1-dodecyl alcohol

1-chlorododecane

Refernces