3-Trifluoromethyl-4-bromoanisole

Base Information

• Chemical Name: 3-Trifluoromethyl-4-bromoanisole
• CAS No.: 400-72-6
• Molecular Formula: C8H6BrF3O
• Molecular Weight: 255.034
• Hs Code.: 2909309090
• European Community (EC) Number: 642-842-7
• DSSTox Substance ID: DTXSID20560873
• Wikidata: Q72446124
• Mol file: 400-72-6.mol

Synonyms:400-72-6;3-Trifluoromethyl-4-bromoanisole;4-bromo-3-trifluoromethylanisole;1-bromo-4-methoxy-2-(trifluoromethyl)benzene;2-Bromo-5-methoxybenzotrifluoride;4-bromo-3-(trifluoromethyl)anisole;MFCD08059527;1-bromo-4-methoxy-2-trifluoromethyl-benzene;Benzene, 1-bromo-4-methoxy-2-(trifluoromethyl)-;SCHEMBL1041682;DTXSID20560873;CL8608;AKOS005257099;AB43126;CS-W012583;DS-10626;SY018133;3-trifluoromethyl-4-bromo-1-methoxybenzene;AM20040386;EN300-92969;J-514699

Chemical Property of 3-Trifluoromethyl-4-bromoanisole

Chemical Property:

• Vapor Pressure: 0.191mmHg at 25°C
• Refractive Index: 1.471
• Boiling Point: 217.833 °C at 760 mmHg
• Flash Point: 104.352 °C
• PSA: 9.23000
• Density: 1.563 g/cm³
• LogP: 3.47650
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 253.95541
• Heavy Atom Count: 13
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

4-Bromo-3-trifluoromethylanisole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)Br)C(F)(F)F

Technology Process of 3-Trifluoromethyl-4-bromoanisole

There total 4 articles about 3-Trifluoromethyl-4-bromoanisole 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: 96.0%

4-methoxy-2-(trifluoromethyl)benzoic acid (127817-85-0) → 3-trifluoromethyl-4-bromo-1-methoxy-benzene (400-72-6)

Guidance literature:

With potassium phosphate; tetrabuthylammonium tribromide; In acetonitrile; at 100 ℃; for 16h;

DOI:10.1039/c8sc01016a

Reference yield:

3-(trifluoromethyl)anisole (454-90-0) → 3-trifluoromethyl-4-bromo-1-methoxy-benzene (400-72-6)

Guidance literature:

With bromine; In acetic acid;

Reference yield:

3-trifluoromethyl-4-bromophenol (320-49-0) + methyl iodide (74-88-4) → 3-trifluoromethyl-4-bromo-1-methoxy-benzene (400-72-6)

Guidance literature:

In N-methyl-acetamide; water;

upstream raw materials:

3-(trifluoromethyl)anisole

3-trifluoromethyl-4-bromophenol

methyl iodide

4-methoxy-2-(trifluoromethyl)benzoic acid

Downstream raw materials:

4-methoxy-2-(trifluoromethyl)benzoic acid

4-methoxy-2-(trifluoromethyl)benzaldehyde

Refernces

• 1、 Tietze, Lutz F.,Vock, Carsten A.,Krimmelbein, Ilga K.,Nacke, Linda. "Synthesis of novel structurally simplified estrogen analogues with electron-donating groups in ring A". experimental part. p. 2040 - 2060. Retrieved 2009/12/27.
• 2、 -. "2-trifluoromethyl-4-hydroxybenzoic acid". . . Retrieved 2008/06/13.