1-Octyne, 8-bromo-

Base Information

• Chemical Name: 1-Octyne, 8-bromo-
• CAS No.: 81216-13-9
• Molecular Formula: C8H13Br
• Molecular Weight: 189.095
• European Community (EC) Number: 831-323-2
• DSSTox Substance ID: DTXSID40455373
• Nikkaji Number: J1.333.388B
• Wikidata: Q82277335
• Mol file: 81216-13-9.mol

Synonyms:1-Octyne,8-bromo;1-Bromooctyne;8-bromo-1-octyne;8-bromo-oct-1-yne;

Chemical Property of 1-Octyne, 8-bromo-

Chemical Property:

• Boiling Point: 201.5±23.0 °C(Predicted)
• PSA: 0.00000
• Density: 1.200±0.06 g/cm3(Predicted)
• LogP: 2.96500
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 188.02006
• Heavy Atom Count: 9
• Complexity: 88

Purity/Quality:

99% ^*data from raw suppliers

8-Bromo-1-octyne ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCCCCCCBr
• Description: 8-Bromooct-1-yne is a six carbon reagent containing an alkyne group and a bromide group. The alkyne group canreacts with azide-bearing compounds or biomolecules in Click Chemistry reactions under the catalyzation of copper.

Technology Process of 1-Octyne, 8-bromo-

There total 8 articles about 1-Octyne, 8-bromo- 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: 100.0%

oct-7-yn-1-ol (871-91-0) → 8-bromooct-1-yne (81216-13-9)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In dichloromethane; for 1h; Inert atmosphere; Reflux;

DOI:10.1021/jo101234u

Reference yield: 80.0%

7-octyne-1-yl 4-methylbenzene sulfonate (219982-82-8) → 8-bromooct-1-yne (81216-13-9)

Guidance literature:

With lithium bromide; In dimethyl sulfoxide;

Reference yield: 67.0%

1 ,6-dibromohexane (629-03-8) + sodium acetylide (1066-26-8) → 8-bromooct-1-yne (81216-13-9)

Guidance literature:

In N,N-dimethyl-formamide; xylene; at 50 ℃; for 24h;

DOI:10.1021/ma035765g

upstream raw materials:

1-bromoocta-1,7-diyne

oct-7-yn-1-ol

7-octyne-1-yl 4-methylbenzene sulfonate

1 ,6-dibromohexane

Downstream raw materials:

8-aminooct-1-yne

octane

hexadeca-1,15-diyne

n-octyne

Refernces

• 1、 Bauer, Eike B.,Hampel, Frank,Gladysz. "Alkyne metatheses in transition metal coordination spheres: Convenient tungsten- and molybdenum-catalyzed syntheses of novel metallamacrocycles". . p. 812 - 822. Retrieved 2004.
• 2、 Romuald, Camille,Busseron, Eric,Coutrot, Frederic. "Very contracted to extended co -conformations with or without oscillations in two- and three-station ['2]daisy chains". supporting information; experimental part. p. 6516 - 6531. Retrieved 2010/12/24.