3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

Base Information

• Chemical Name: 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol
• CAS No.: 81613-61-8
• Molecular Formula: C11H6F6O
• Molecular Weight: 268.158
• Hs Code.: 2906299090
• European Community (EC) Number: 671-969-0
• DSSTox Substance ID: DTXSID80371184
• Nikkaji Number: J1.224.612I
• Wikidata: Q82158444
• Mol file: 81613-61-8.mol

Synonyms:81613-61-8;3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-ol;3-(3,5-Bis(trifluoromethyl)phenyl)prop-2-yn-1-ol;3-[3,5-bis(trifluoromethyl)phenyl]-prop-2-yn-1-ol;3-[3,5-bis(trifluoromethyl)phenyl]-2-propyne-1-ol;SCHEMBL80806;DTXSID80371184;MFCD00052418;AKOS004117829;TS-00875;CS-0359482;FT-0614826;3,5-bis(trifluoromethyl)phenylpropargyl alcohol;1-(3,5-bistrifluoromethylphenyl)-prop-1-yn-3-ol;3-(3,5-bis-trifluoromethylphenyl)prop-2-yn-1-ol;A840171;3,5-bis(trifluoro-methyl) phenyl propargyl alcohol;3-[3,5-bis(trifluoromethyl)phenyl]-2-propyn-1-ol;1-(3,5-bis(trifluoromethyl)phenyl)-3-hydroxy-1-propyne

Chemical Property of 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

Chemical Property:

• Vapor Pressure: 0.0202mmHg at 25°C
• Melting Point: 58 °C
• Refractive Index: 1.457
• Boiling Point: 240.8 °C at 760 mmHg
• PKA: 12.75±0.10(Predicted)
• Flash Point: 99.4 °C
• PSA: 20.23000
• Density: 1.45 g/cm³
• LogP: 3.06800
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 268.03228378
• Heavy Atom Count: 18
• Complexity: 322

Purity/Quality:

99% ^*data from raw suppliers

3-[3,5-Bis(trifluoromethyl)phenyl]-prop-2-yn-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#CCO

Technology Process of 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

There total 3 articles about 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol 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: 95.0%

3,6-bis(trifluoromethyl)bromobenzene (328-70-1) + propargyl alcohol (107-19-7) → 3-(3,5-bis-trifluoromethyl-phenyl)-2-propyn-1-ol (81613-61-8)

Guidance literature:

With copper(l) iodide; potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); Tedicyp; In N,N-dimethyl-formamide; at 100 ℃;

DOI:10.1016/j.tetlet.2003.12.128

Reference yield:

3,5-bis(trifluoromethyl)iodobenzene (328-73-4) + propargyl alcohol (107-19-7) → 3-(3,5-bis-trifluoromethyl-phenyl)-2-propyn-1-ol (81613-61-8)

Guidance literature:

With diethylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; for 5h; Ambient temperature;

DOI:10.1021/jm9706168

Reference yield:

→ 3-(3,5-bis-trifluoromethyl-phenyl)-2-propyn-1-ol (81613-61-8)

Guidance literature:

upstream raw materials:

3,5-bis(trifluoromethyl)iodobenzene

propargyl alcohol

3,6-bis(trifluoromethyl)bromobenzene

Downstream raw materials:

1-(3,5-bistrifluoromethylphenyl)-3-bromoprop-1-yne

3-(3,5-bis(trifluoromethyl)phenyl)propan-1-ol

Refernces

• 1、 Feuerstein, Marie,Doucet, Henri,Santelli, Maurice. "Coupling reactions of aryl bromides with 1-alkynols catalysed by a tetraphosphine/palladium catalyst". . p. 1603 - 1606. Retrieved 2007/10/03.
• 2、 -. "Rodenticidal 1-(3,5-bistrifluoromethylphenyl)-3-(4-t-butylpiperidino)prop-1-yne". . . Retrieved 2008/06/13.