2-(Trifluoromethyl)phenol

Base Information

• Chemical Name: 2-(Trifluoromethyl)phenol
• CAS No.: 444-30-4
• Molecular Formula: C7H5F3O
• Molecular Weight: 162.111
• Hs Code.: 29081990
• European Community (EC) Number: 207-148-7
• NSC Number: 88333
• DSSTox Substance ID: DTXSID0074849
• Nikkaji Number: J27.289B
• Wikidata: Q63396553
• ChEMBL ID: CHEMBL223906
• Mol file: 444-30-4.mol

Synonyms:2-trifluoromethylphenol;TRIMPOH

Chemical Property of 2-(Trifluoromethyl)phenol

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 3.48mmHg at 25°C
• Melting Point: 45-46 °C(lit.)
• Refractive Index: 1.457
• Boiling Point: 147.5 °C at 760 mmHg
• PKA: 8.95(at 25℃)
• Flash Point: 65.6 °C
• PSA: 20.23000
• Density: 1.335 g/cm³
• LogP: 2.41100
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 162.02924926
• Heavy Atom Count: 11
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

2-Hydroxybenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38-41
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(F)(F)F)O
• Uses: 2-Hydroxybenzotrifluoride was used to investigate the self-aggregation of polyanion-containing cinnamoyl group with diazoresin (DR) to form stable covalent ultrathin film by UV irradiation.

Technology Process of 2-(Trifluoromethyl)phenol

There total 25 articles about 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: 95.2%

1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-(trifluoromethyl)benzene → 2-(trifluoromethyl)phenol (444-30-4)

Guidance literature:

With sodium cyanide; In ethanol; water; at 50 ℃; for 4h; chemoselective reaction;

DOI:10.5935/0103-5053.20150342

Reference yield: 93.0%

2-(trifluoromethyl)phenylboronic acid (1423-27-4) → 2-(trifluoromethyl)phenol (444-30-4)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 20 ℃; for 28h; under 760.051 Torr; Irradiation; Green chemistry;

DOI:10.1039/d0ra00176g

Reference yield: 85.0%

2-iodo(trifluoromethyl)benzene (444-29-1) → 2-(trifluoromethyl)phenol (444-30-4)

Guidance literature:

With copper(l) iodide; potassium hydroxide; In water; at 100 ℃; for 8h; Inert atmosphere;

DOI:10.1016/j.catcom.2011.06.002

upstream raw materials:

2-(trifluoromethyl)benzenamine

α,α,α-trifluorotoluene

cis-3-trifluoromethylcyclohexa-3,5-diene-1,2-diol

1-chloro-2-(trifluoromethyl)benzene

Downstream raw materials:

2,4-dibromo-6-trifluoromethyl-phenol

4-[6-(2-Trifluoromethylphenoxy)hexyl]-3,5-heptanedione

2-[2-(trifluoromethyl)phenoxy]tetrahydro-2H-pyrane

3-(Trifluoromethyl)phenyl 2-Chloro-4-(trifluoromethyl)-5-thiazolylcarbamate

Refernces

• 1、 Demonti, Luca,Mézailles, Nicolas,Nebra, Noel,Saffon-Merceron, Nathalie. "Cross-Coupling through Ag(I)/Ag(III) Redox Manifold". . p. 15396 - 15405. Retrieved 2021/10/12.
• 2、 Zou, Long,Li, Pinhua,Wang, Bin,Wang, Lei. "Visible-light-induced Pd-catalyzed: Ortho -trifluoromethylation of acetanilides with CF3SO2Na under ambient conditions in the absence of an external photocatalyst". supporting information. p. 3737 - 3740. Retrieved 2019/04/01.