1-Chloro-4-octyne

Base Information

• Chemical Name: 1-Chloro-4-octyne
• CAS No.: 51575-84-9
• Molecular Formula: C8H13Cl
• Molecular Weight: 144.64
• Hs Code.: 2903299090
• DSSTox Substance ID: DTXSID00510957
• Wikidata: Q82369536
• Mol file: 51575-84-9.mol

Synonyms:1-CHLORO-4-OCTYNE;51575-84-9;1-chlorooct-4-yne;4-Octyne, 1-chloro-;SCHEMBL8759796;DTXSID00510957;AKOS006274046;FT-0691006

Chemical Property of 1-Chloro-4-octyne

Chemical Property:

• Boiling Point: 87°C 23mm
• PSA: 0.00000
• Density: 0,932 g/cm3
• LogP: 2.80890
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 144.0705781
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

99% ^*data from raw suppliers

1-CHLORO-4-OCTYNE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC#CCCCCl

Technology Process of 1-Chloro-4-octyne

There total 6 articles about 1-Chloro-4-octyne 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: 58.0%

1,1,7-trichloro-1-heptene (3993-94-0) + methylmagnesium chloride (676-58-4) → 1-chloro-4-octyne (51575-84-9) + 1-chloro-7-methyl-6-octene (56341-91-4) + (E)-1-Chloro-oct-4-ene (85217-45-4)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; Heating;

Reference yield: 54.0%

1,1,5-trichloro-pent-1-ene (2677-33-0) + methylmagnesium chloride (676-58-4) → 1-chloro-5-methyl-4-hexene (100959-06-6) + 1-chloro-4-octyne (51575-84-9) + (E)-1-Chloro-oct-4-ene (85217-45-4)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; Heating;

Reference yield: 51.0%

1,1,5-trichloro-pent-1-ene (2677-33-0) + 1-propylmagnesium chloride (2234-82-4) → 1-chloro-4-octyne (51575-84-9) + (E)-1-Chloro-oct-4-ene (85217-45-4) + 1-chloro-5-propyl-4-octene (111195-48-3)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In diethyl ether; Product distribution; Heating; other catalyzator, other time, other solvent;

upstream raw materials:

NaCC(n-C₃H₇)

1.3-chlorobromopropane

1,1,5-trichloro-pent-1-ene

methylmagnesium chloride

Downstream raw materials:

Oct-1-en-4-yne

non-5-ynoic acid