2,4,6-Trifluorobenzyl alcohol

Base Information

• Chemical Name: 2,4,6-Trifluorobenzyl alcohol
• CAS No.: 118289-07-9
• Molecular Formula: C₇H₅F₃O
• Molecular Weight: 162.111
• Hs Code.: 2906299090
• European Community (EC) Number: 642-862-6
• DSSTox Substance ID: DTXSID30380342
• Wikidata: Q72510971
• Mol file: 118289-07-9.mol

Synonyms:2,4,6-Trifluorobenzyl alcohol;118289-07-9;(2,4,6-trifluorophenyl)methanol;2,4,6-trifluorobenzylalcohol;MFCD00061207;Benzenemethanol,2,4,6-trifluoro-;(2,4,6-trifluorophenyl)methan-1-ol;SCHEMBL96131;DTXSID30380342;YJQDVBPZXNALEE-UHFFFAOYSA-N;2,4,6-trifluorophenylmethyl alcohol;AKOS009159033;AS-15006;CS-0196539;FT-0609868;EN300-1856587;A803902

Chemical Property of 2,4,6-Trifluorobenzyl alcohol

Chemical Property:

• Vapor Pressure: 0.613mmHg at 25°C
• Refractive Index: 1.476
• Boiling Point: 179.5 °C at 760 mmHg
• PKA: 13.34±0.10(Predicted)
• Flash Point: 77.5 °C
• PSA: 20.23000
• Density: 1.398 g/cm³
• LogP: 1.59620
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 162.02924926
• Heavy Atom Count: 11
• Complexity: 119

Purity/Quality:

98%min ^*data from raw suppliers

2,4,6-TrifluorobenzylAlcohol ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)CO)F)F

Technology Process of 2,4,6-Trifluorobenzyl alcohol

There total 3 articles about 2,4,6-Trifluorobenzyl alcohol 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: 86.1%

2,4,6-trifluorobenzaldehyde (58551-83-0) → 2,4,6-trifluorophenylmethyl alcohol (118289-07-9)

Guidance literature:

With potassium borohydride; In tetrahydrofuran; at 30 - 35 ℃; Solvent;

Reference yield:

2,4,6-trifluorobenzoic acid (28314-80-9) → 2,4,6-trifluorophenylmethyl alcohol (118289-07-9)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; water;

Reference yield:

1,3,5-trifluorobenzene (372-38-3) → 2,4,6-trifluorophenylmethyl alcohol (118289-07-9)

Guidance literature:

Multi-step reaction with 2 steps

1: N,N-dimethyl-formamide; n-butyllithium / tetrahydrofuran / 6.5 h / -60 - -30 °C

2: potassium borohydride / tetrahydrofuran / 30 - 35 °C

With n-butyllithium; potassium borohydride; N,N-dimethyl-formamide; In tetrahydrofuran;

upstream raw materials:

2,4,6-trifluorobenzoic acid

2,4,6-trifluorobenzaldehyde

1,3,5-trifluorobenzene

Downstream raw materials:

2-(2,4,6-trifluorophenyl)acetonitrile

Refernces

• 1、 Bollini, Mariela,Gallardo-Macias, Ricardo,Spasov, Krasimir A.,Tirado-Rives, Julian,Anderson, Karen S.,Jorgensen, William L.. "Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency". . p. 1110 - 1113. Retrieved 2013/03/14.