3-(Trifluoromethyl)phenol

Base Information

• Chemical Name: 3-(Trifluoromethyl)phenol
• CAS No.: 98-17-9
• Molecular Formula: C7H5F3O
• Molecular Weight: 162.111
• Hs Code.: 29081990
• European Community (EC) Number: 202-645-5
• NSC Number: 9884
• UNII: R2R9N38UDY
• DSSTox Substance ID: DTXSID7052658
• Nikkaji Number: J21.631C
• Wikidata: Q72512198
• ChEMBL ID: CHEMBL57877
• Mol file: 98-17-9.mol

Synonyms:3-trifluoromethylphenol;alpha,alpha,alpha-trifluoro-m-cresol

Chemical Property of 3-(Trifluoromethyl)phenol

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 0.56 mm Hg ( 40 °C)
• Melting Point: -2--1.8 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)
• Boiling Point: 178 °C at 760 mmHg
• PKA: 8.68(at 25℃)
• Flash Point: 73.9 °C
• PSA: 20.23000
• Density: 1.335 g/cm³
• LogP: 2.41100
• Storage Temp.: 2-8°C
• Water Solubility.: insoluble
• XLogP3: 3
• 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

3-Hydroxybenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,T
• Hazard Codes: Xi,T
• Statements: 37/38-41-34-24/25-36/37/38
• Safety Statements: 26-39-45-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)O)C(F)(F)F
• Uses: 5-Trifluoromethylphenol, is a versatile buidiling block used for the synthesis of various chemical compounds, including pesticides. It can be utilized for the preparation of potassium methyl 1-(substituted phenoxyacetoxy)alkylphosphonatehaving herbicidal activities. 3-(Trifluoromethyl)phenol (3-Hydroxybenzotrifluoride) was used in the preparation of travoprost (antiglaucoma agent).

Technology Process of 3-(Trifluoromethyl)phenol

There total 49 articles about 3-(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: 98.0%

1-(benzyloxy)-3-(trifluoromethyl)benzene (70097-64-2) → 3-Trifluoromethylphenol (98-17-9)

Guidance literature:

With 1-n-butyl-3-methylimidazolim bromide; at 200 - 220 ℃; for 0.0833333h; Microwave irradiation; Inert atmosphere;

DOI:10.5012/bkcs.2013.34.1.174

Reference yield: 96.0%

(meta-(trifluoromethyl)phenyl)boronic acid (1423-26-3) → 3-Trifluoromethylphenol (98-17-9)

Guidance literature:

With copper(II) ferrite; water; sodium hydroxide; at 40 ℃; for 24h; Green chemistry;

DOI:10.1016/j.tet.2014.03.076

Reference yield: 94.0%

3-(trifluoromethyl)anisole (454-90-0) → 3-Trifluoromethylphenol (98-17-9)

Guidance literature:

With 1-n-butyl-3-methylimidazolim bromide; at 220 ℃; for 1h; Inert atmosphere; Microwave irradiation;

DOI:10.1055/s-0030-1258087

upstream raw materials:

n-butyl magnesium bromide

phosgene

diethyl ether

1-methoxy-4-(3-trifluoromethyl-phenoxy)-benzene

Downstream raw materials:

4-phenylazo-3-trifluoromethyl-phenol

phosphoric acid-(2,2,2-trifluoro-ethyl ester)-bis-(3-trifluoromethyl-phenyl ester)

11-(3-trifluoromethyl-phenoxy)-undecanoic acid

trifluoromethylcyclohexane

Refernces

Trifluoromethylaminosalicylic Acids and Related Reactions

10.1021/ja01613a076

The study explores the carboxylation of various trifluoromethylphenol derivatives and related compounds under anhydrous conditions, focusing on the conversion of CF3 groups to COOH groups. Key chemicals involved include m-trifluoromethylphenol, 5-trifluoromethylresorcinol, 5-amino-3-trifluoromethylphenol, and carbon dioxide, with potassium carbonate acting as a base to facilitate the carboxylation reactions. The study reports the formation of specific isomers such as 4-trifluoromethylsalicylic acid and 6-amino-4-trifluoromethylsalicylic acid, and investigates the carboxylation of 5-amino-3-methylphenol, revealing that the product is 6-amino-4-methylsalicylic acid, contrary to previous assumptions. Additionally, the study examines the coupling of 4-trifluoromethylsalicylic acid with diazotized m-nitroaniline to form a dye, which upon reduction yields 5-amino-4-trifluoromethylsalicylic acid. The study also delves into the oxidation of ketones to esters using peroxytrifluoroacetic acid, highlighting its efficiency in converting ketones to esters with high yields, particularly noting the successful oxidation of methyl cyclopropyl ketone to cyclopropyl acetate.

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