5,5,5-Trifluoro-4,4-bis(trifluoromethyl)pent-1-yne

Base Information

• Chemical Name: 5,5,5-Trifluoro-4,4-bis(trifluoromethyl)pent-1-yne
• CAS No.: 14115-48-1
• Molecular Formula: C6H F9
• Molecular Weight: 244.06
• Hs Code.: 2903399090
• DSSTox Substance ID: DTXSID60698482
• Wikidata: Q82628712
• Mol file: 14115-48-1.mol

Synonyms:DTXSID60698482;A807738;5,5,5-trifluoro-4,4-bis(trifluoromethyl)-1-pentyne;5,5,5-trifluoro-4,4-bis(trifluoromethyl)pent-1-yne;1-Pentyne, 5,5,5-trifluoro-4,4-bis(trifluoromethyl)-;5,5,5-tris(fluoranyl)-4,4-bis(trifluoromethyl)pent-1-yne

Chemical Property of 5,5,5-Trifluoro-4,4-bis(trifluoromethyl)pent-1-yne

Chemical Property:

• Vapor Pressure: 1470mmHg at 25°C
• Refractive Index: 1.285
• Boiling Point: 39-39,5°C
• PSA: 0.00000
• Density: 1.5252
• LogP: 3.29290
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 258.00910355
• Heavy Atom Count: 16
• Complexity: 257

Purity/Quality:

97% ^*data from raw suppliers

4,4,4-TRIFLUORO-3,3-BIS-(TRIFLUOROMETHYL)BUT-1-YNE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F

Technology Process of 5,5,5-Trifluoro-4,4-bis(trifluoromethyl)pent-1-yne

There total 3 articles about 5,5,5-Trifluoro-4,4-bis(trifluoromethyl)pent-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:

(Perfluor-tert.-butyl)-ethylen (14115-46-9) → 3,3-bis-(trifluoromethyl)-4,4,4-trifluoro-1-butyne (14115-48-1)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / CH₂Cl₂ / Irradiation

2: KOH

With potassium hydroxide; bromine; In dichloromethane;

Reference yield:

β-(Perfluor-tert-butyl)-ethyl-jodid (14115-45-8) → 3,3-bis-(trifluoromethyl)-4,4,4-trifluoro-1-butyne (14115-48-1)

Guidance literature:

Multi-step reaction with 3 steps

1: KOH / paraffin

2: Br₂ / CH₂Cl₂ / Irradiation

3: KOH

With potassium hydroxide; bromine; In dichloromethane; paraffin;

Reference yield:

3,4-dibromo-1,1,1-trifluoro-2,2-bis-trifluoromethyl-butane (14115-47-0) → 3,3-bis-(trifluoromethyl)-4,4,4-trifluoro-1-butyne (14115-48-1)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

3,4-dibromo-1,1,1-trifluoro-2,2-bis-trifluoromethyl-butane

(Perfluor-tert.-butyl)-ethylen

β-(Perfluor-tert-butyl)-ethyl-jodid

Downstream raw materials:

tert-butyl [N³-(4-methoxybenzyl)-5-(3,3-bis(trifluoromethyl)-4,4,4-trifluoro-1-butynyl)uracil-N₁-yl]acetate