4-(Trifluoromethyl)phenol

Base Information

• Chemical Name: 4-(Trifluoromethyl)phenol
• CAS No.: 402-45-9
• Molecular Formula: C7H5F3O
• Molecular Weight: 162.111
• Hs Code.: 29081000
• European Community (EC) Number: 206-945-7
• NSC Number: 88303
• UNII: G8PMO13PO4
• DSSTox Substance ID: DTXSID2075392
• Nikkaji Number: J60.107A
• Wikidata: Q27094528
• Metabolomics Workbench ID: 42564
• ChEMBL ID: CHEMBL539165
• Mol file: 402-45-9.mol

Synonyms:4-trifluoromethylphenol;TFMP cpd

Chemical Property of 4-(Trifluoromethyl)phenol

Chemical Property:

• Appearance/Colour: White to yellowish-brown crystals
• Vapor Pressure: 0.506mmHg at 25°C
• Melting Point: 45-47 °C(lit.)
• Refractive Index: 1.457
• Boiling Point: 185.5 °C at 760 mmHg
• PKA: pK1:8.675 (25°C)
• Flash Point: 80.1 °C
• PSA: 20.23000
• Density: 1.335 g/cm³
• LogP: 2.41100
• Storage Temp.: 0-6°C
• Water Solubility.: Insoluble in water
• 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: 124

Purity/Quality:

99% ^*data from raw suppliers

p-Trifluoromethylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-37/38-41-36/37/38
• Safety Statements: 26-39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)O
• Uses: For intermediate of medicine and pesticide. 4-(Trifluoromethyl)phenol (4-hydroxybenzotrifluoride) was used in the synthesis of diaryl ether. Intermediates of Liquid Crystals

Technology Process of 4-(Trifluoromethyl)phenol

There total 74 articles about 4-(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: 99.0%

potassium 4-(trifluoromethyl)phenyltrifluoroborate → 4-hydroxybenzotrifluoride (402-45-9)

Guidance literature:

With methyl 2-(3-methyl-1H-imidazolium-1-yl)acetate chloride; urea hydrogen peroxide adduct; In ethyl acetate; at 20 ℃; for 1.5h;

DOI:10.1016/j.molliq.2021.118349

Reference yield: 99.0%

4-trifluoromethylphenylboronic acid (128796-39-4) → 4-hydroxybenzotrifluoride (402-45-9)

Guidance literature:

With methyl 2-(3-methyl-1H-imidazolium-1-yl)acetate chloride; urea hydrogen peroxide adduct; In ethyl acetate; at 20 ℃; for 0.5h;

DOI:10.1016/j.molliq.2021.118349

Reference yield: 97.0%

4-trifluoromethylphenylboronic acid (128796-39-4) + dihydrogen peroxide (7722-84-1) → 4-hydroxybenzotrifluoride (402-45-9)

Guidance literature:

With ammonium bicarbonate; In water; at 20 ℃; for 2h; Schlenk technique;

DOI:10.1016/j.cclet.2014.03.018

upstream raw materials:

4-trifluoromethylphenylamine

carbon dioxide

p-(trifluoromethyl)phenyl trifluoromethanesulfonate

α,α,α-trifluorotoluene

Downstream raw materials:

2,6-dibromo-4-(trifluoromethyl)phenol

4-hydroxybenzoic acid 4'-trifluoromethylphenyl ester

{4-[2-(4-Chloro-phenoxy)-propoxy]-phenyl}-(4-trifluoromethyl-phenoxy)-acetic acid

{4-[2-(4-Chloro-phenoxy)-ethoxy]-phenyl}-(4-trifluoromethyl-phenoxy)-acetic acid methyl ester

Refernces

• 1、 Martos, Mario,Pastor, Isidro M.. "Imidazolium-urea low transition temperature mixtures for the UHP-promoted oxidation of boron compounds". . . Retrieved 2022/01/03.
• 2、 Zhang, Haowen,Zhang, Xiao,Zheng, Ying,Zhou, Cen. "Isotruxene-based porous polymers as efficient and recyclable photocatalysts for visible-light induced metal-free oxidative organic transformations". supporting information. p. 8878 - 8885. Retrieved 2021/11/27.