4-[(6-Bromohexyl)oxy]benzonitrile

Base Information

• Chemical Name: 4-[(6-Bromohexyl)oxy]benzonitrile
• CAS No.: 91944-99-9
• Molecular Formula: C13H16BrNO
• Molecular Weight: 282.18
• DSSTox Substance ID: DTXSID90541215
• Wikidata: Q82417498
• Mol file: 91944-99-9.mol

Synonyms:4-[(6-bromohexyl)oxy]benzonitrile;91944-99-9;4-(6-bromohexoxy)benzonitrile;4-((6-Bromohexyl)oxy)benzonitrile;4-[(6-bromohexyl)oxy]-benzonitrile;SCHEMBL3107072;4-(6-bromohexyloxy)benzonitrile;6-(4-cyanophenoxy)hexyl bromide;DTXSID90541215;4-(6-bromohexyloxy)-benzonitrile;FOQMXJYXSDXBPY-UHFFFAOYSA-N;F70609

Chemical Property of 4-[(6-Bromohexyl)oxy]benzonitrile

Chemical Property:

• PSA: 33.02000
• LogP: 3.89238
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 281.04153
• Heavy Atom Count: 16
• Complexity: 215

Purity/Quality:

4-[(6-Bromohexyl)oxy]benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)OCCCCCCBr
• Uses: 4-[(6-Bromohexyl)oxy]benzonitrile is an intermediate in the synthesis of Ethyl 4-[[6-(4-Carbamimidoylphenoxy)hexyl]oxy]benzimidoate (E900958), which is an impurity of Hexamidine Diisetionate (H294205), which is an amidine compound used in the treatment of amyloid-related diseases. It is also used as preservative in cosmetics as an antiseptic.

Technology Process of 4-[(6-Bromohexyl)oxy]benzonitrile

There total 3 articles about 4-[(6-Bromohexyl)oxy]benzonitrile 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: 90.0%

1 ,6-dibromohexane (629-03-8) + 4-cyanophenol (767-00-0) → 4-<(6-bromohexyl)-oxy>benzonitrile (91944-99-9)

Guidance literature:

With potassium carbonate; potassium iodide; In acetonitrile; Reflux;

Reference yield:

1 ,6-dibromohexane (629-03-8) → 4-<(6-bromohexyl)-oxy>benzonitrile (91944-99-9)

Guidance literature:

DOI:10.1039/jr9490000642

Reference yield:

→ 4-<(6-bromohexyl)-oxy>benzonitrile (91944-99-9)

Guidance literature:

upstream raw materials:

1 ,6-dibromohexane

4-cyanophenol

Downstream raw materials:

ethyl 4-<<7-(3-methyl-5-isoxazolyl)heptyl>oxy>benzonitrile

2-(3-Methyl-isoxazol-5-yl)-1-{4-[7-(3-methyl-isoxazol-5-yl)-heptyloxy]-phenyl}-ethanone