2-{[(Hexa-1,5-diyn-3-yl)oxy]methyl}benzonitrile

Base Information

• Chemical Name: 2-{[(Hexa-1,5-diyn-3-yl)oxy]methyl}benzonitrile
• CAS No.: 61208-14-8
• Molecular Formula: C14H11NO
• Molecular Weight: 209.247
• DSSTox Substance ID: DTXSID80506277
• Mol file: 61208-14-8.mol

Synonyms:61208-14-8;2-{[(Hexa-1,5-diyn-3-yl)oxy]methyl}benzonitrile;DTXSID80506277

Chemical Property of 2-{[(Hexa-1,5-diyn-3-yl)oxy]methyl}benzonitrile

Chemical Property:

• PSA: 33.02000
• LogP: 2.09998
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 209.084063974
• Heavy Atom Count: 16
• Complexity: 358

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C#CCC(C#C)OCC1=CC=CC=C1C#N

Technology Process of 2-{[(Hexa-1,5-diyn-3-yl)oxy]methyl}benzonitrile

There total 1 articles about 2-{[(Hexa-1,5-diyn-3-yl)oxy]methyl}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: 96.0%

Sodium; hexa-1,5-diyn-3-olate (74352-99-1) + 2-(bromomethyl)benzonitrile (22115-41-9) → 2-<<(1-ethynyl-3-butynyl)oxy>methyl>benzonitrile (61208-14-8)

Guidance literature:

In tetrahydrofuran; at 45 ℃; for 12h;

DOI:10.1021/ja00536a022

Reference yield: 74.0%

2-<<(1-ethynyl-3-butynyl)oxy>methyl>benzonitrile (61208-14-8) → 2-<<(1-ethynyl-3-butynyl)oxy>methyl>benzaldehyde (61207-99-6)

Guidance literature:

With diisobutylaluminium hydride; In toluene; at -78 ℃; for 1h;

DOI:10.1021/ja00536a022

Reference yield: 28.0%

2-<<(1-ethynyl-3-butynyl)oxy>methyl>benzonitrile (61208-14-8) + Bis(trimethylsilyl)ethyne (14630-40-1) → 2,3,6,7-tetrakis(trimethylsilyl)naphthalene (62131-91-3) + 2-<<(4,5-bis(trimethylsilyl)benzocyclobutenyl)oxy>methyl>benzonitrile (74353-00-7)

Guidance literature:

dicarbonylcyclopentadienylcobalt; In octane; Heating;

DOI:10.1021/ja00536a022

upstream raw materials:

Sodium; hexa-1,5-diyn-3-olate

2-(bromomethyl)benzonitrile

Downstream raw materials:

2-<<(1-ethynyl-3-butynyl)oxy>methyl>benzaldehyde

2,3,6,7-tetrakis(trimethylsilyl)naphthalene

2-<<(4,5-bis(trimethylsilyl)benzocyclobutenyl)oxy>methyl>benzonitrile

2-<<(1-ethynyl-3-butynyl)oxy>methyl>benzaldehyde O-methyloxime