1-bromohex-1-yne

Base Information

• Chemical Name: 1-bromohex-1-yne
• CAS No.: 1119-64-8
• Molecular Formula: C6H9 Br
• Molecular Weight: 161.041
• NSC Number: 526633
• DSSTox Substance ID: DTXSID50326308
• Nikkaji Number: J270.978C
• Wikidata: Q82087151
• Mol file: 1119-64-8.mol

Synonyms:1-Bromo-1-hexyne;1-Bromohexyne; 1-Hexynyl bromide; NSC 526633

Chemical Property of 1-bromohex-1-yne

Chemical Property:

• Vapor Pressure: 4.19mmHg at 25°C
• Boiling Point: 153.9°Cat760mmHg
• Flash Point: 49.9°C
• Density: 1.298g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 159.98876
• Heavy Atom Count: 7
• Complexity: 82.8

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC#CBr

Technology Process of 1-bromohex-1-yne

There total 2 articles about 1-bromohex-1-yne 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:

[Bu4N][C4H9CCBF3] (1375484-94-8) → 1-bromohexyne (1119-64-8) + (E)-1,2-dibromohex-1-ene (49677-13-6) + 1,1,2-Tribromo-1-hexene (53977-98-3) + tetrabutylammonium tetrafluoroborate (429-42-5) + hex-1-yne (693-02-7)

Guidance literature:

With bromine; In chloroform; at 0 - 20 ℃; for 1.25h;

DOI:10.1002/zaac.201100276

Reference yield:

potassium (1-hexyn-1-yl)trifluoroborate → 1-bromohexyne (1119-64-8) + (E)-1,2-dibromohex-1-ene (49677-13-6) + 1,1,2-Tribromo-1-hexene (53977-98-3) + hex-1-yne (693-02-7)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile / 1 h

2: bromine / chloroform / 1.25 h / 0 - 20 °C

With bromine; In chloroform; acetonitrile;

DOI:10.1002/zaac.201100276

Reference yield: 90.0%

1-bromohexyne (1119-64-8) + 4-methyl-N,N-diprop-2-ynylbenzenesulfonamide (18773-54-1) → 4-methyl-N,N-di(nona-2,4-diyn-1-yl)benzenesulfonamide

Guidance literature:

With piperidine; copper(l) chloride; In pentane; at 0 ℃; for 1h;

DOI:10.1021/ol403258c

upstream raw materials:

[Bu₄N][C₄H₉CCBF₃]

Downstream raw materials:

1-phenylocta-1,3-diyne

acetic acid-(1-octa-1,3-diynyl-cyclohexyl ester)

8-methyl-undec-5t-ene

1-Methyl-4-pentylidene-cyclohexane