5-Methyl-2-(trifluoromethyl)phenol

Base Information

• Chemical Name: 5-Methyl-2-(trifluoromethyl)phenol
• CAS No.: 106877-38-7
• Molecular Formula: C₈H₇F₃O
• Molecular Weight: 176.138
• DSSTox Substance ID: DTXSID901297940

Synonyms:5-METHYL-2-(TRIFLUOROMETHYL)PHENOL;106877-38-7;SCHEMBL10661885;JSWFHRPIEPGOOV-UHFFFAOYSA-N;DTXSID901297940;MFCD16997507;AKOS016015628;MB23404;SY215811;CS-0245125;D96859;EN300-299550

Chemical Property of 5-Methyl-2-(trifluoromethyl)phenol

Chemical Property:

• Boiling Point: 188.0±35.0 °C(Predicted)
• Density: 1.279±0.06 g/cm3(Predicted)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 176.04489933
• Heavy Atom Count: 12
• Complexity: 155

Purity/Quality:

97% ^*data from raw suppliers

5-Methyl-2-(trifluoromethyl)phenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C(F)(F)F)O

Technology Process of 5-Methyl-2-(trifluoromethyl)phenol

There total 6 articles about 5-Methyl-2-(trifluoromethyl)phenol 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: 26.0%

Bromotrifluoromethane (75-63-8) + 3-methyl-phenol (108-39-4) → 3-methyl-4-trifluoromethylphenol (106889-91-2) + 5-methyl-2-(trifluoromethyl)phenol (106877-38-7) + 3-methyl-2-(trifluoromethyl)phenol (106877-37-6)

Guidance literature:

With α-picoline; sodium metabisulfite; sulfur dioxide; zinc; In N,N-dimethyl-formamide; at 60 ℃; for 4h; under 2250.2 - 3750.3 Torr;

Reference yield:

2-(benzyloxy)-4-methyl-1-(trifluoromethyl)benzene → 5-methyl-2-(trifluoromethyl)phenol (106877-38-7)

Guidance literature:

With 10% palladium hydroxide on charcoal; hydrogen; In methanol; at 50 ℃; Reagent/catalyst;

Reference yield:

2-(benzyloxy)-4-methylaniline (220985-61-5) → 5-methyl-2-(trifluoromethyl)phenol (106877-38-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C

1.2: 0 - 20 °C

2.1: copper(l) iodide / N,N-dimethyl-formamide / 90 °C / Inert atmosphere

3.1: hydrogen; 10% palladium hydroxide on charcoal / methanol / 50 °C

With copper(l) iodide; sulfuric acid; 10% palladium hydroxide on charcoal; hydrogen; sodium nitrite; In methanol; water; N,N-dimethyl-formamide;

upstream raw materials:

Bromotrifluoromethane

3-methyl-phenol

2-(benzyloxy)-4-methyl-1-nitrobenzene

2-nitro-5-methylphenol

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