3-Bromo-4-fluorobenzotrifluoride

Base Information

• Chemical Name: 3-Bromo-4-fluorobenzotrifluoride
• CAS No.: 68322-84-9
• Molecular Formula: C7H3BrF4
• Molecular Weight: 242.998
• Hs Code.: 29039990
• European Community (EC) Number: 670-900-1
• DSSTox Substance ID: DTXSID80218469
• Nikkaji Number: J235.999E
• Wikidata: Q72455921
• Mol file: 68322-84-9.mol

Synonyms:3-Bromo-4-fluorobenzotrifluoride;68322-84-9;2-Bromo-1-fluoro-4-(trifluoromethyl)benzene;BENZENE, 2-BROMO-1-FLUORO-4-(TRIFLUOROMETHYL)-;3-Bromo-alpha,alpha,alpha,4-tetrafluorotoluene;2-Fluoro-5-(trifluoromethyl)bromobenzene;MFCD00040938;SCHEMBL283936;DTXSID80218469;BCP24555;CK2332;AKOS005255557;AC-4113;CS-W010271;GS-3105;3-Bromo-4-fluorobenzotrifluoride, 96%;3-bromo-4-fluoro(trifluoromethyl)benzene;2-bromo-1-fluoro-4-trifluoromethyl-benzene;AM20060385;B1421;FT-0615156;2-Bromo-1-fluoro-4-(trifluoromethyl)benzene #;EN300-116406

Chemical Property of 3-Bromo-4-fluorobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 4.42mmHg at 25°C
• Refractive Index: n20/D 1.459(lit.)
• Boiling Point: 152.7 °C at 760 mmHg
• Flash Point: 59 °C
• PSA: 0.00000
• Density: 1.706 g/cm³
• LogP: 3.60700
• Storage Temp.: 0-10°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 241.93543
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn,C,Xi
• Hazard Codes: C,Xi,Xn
• Statements: 34-36/37/38-20/21/22
• Safety Statements: 45-36/37/39-26-36/37-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)Br)F

Technology Process of 3-Bromo-4-fluorobenzotrifluoride

There total 2 articles about 3-Bromo-4-fluorobenzotrifluoride 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: 95.94%

4-Fluorobenzotrifluoride (402-44-8) → 2-bromo-1-fluoro-4-(trifluoromethyl)benzene (68322-84-9)

Guidance literature:

With ferric(III) bromide; sulfuric acid; tetrabutylammomium bromide; bromine; lithium bromide; at 35 - 45 ℃; for 6h;

Reference yield:

→ 2-bromo-1-fluoro-4-(trifluoromethyl)benzene (68322-84-9)

Guidance literature:

4-Fluor-benzotrichlorid, 1) Brom, 2) HF;

Reference yield: 100.0%

2-bromo-1-fluoro-4-(trifluoromethyl)benzene (68322-84-9) + bis(pinacol)diborane (73183-34-3) → 2-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3 ,2-dioxaborolane

Guidance literature:

With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; cyclopentyl methyl ether; 1,1'-di(pyridin-2-yl)-1,1',3,3'-tetrahydro-2,2'-bibenzo[d][1,3,2]diazaborole; at 100 ℃; for 16h; Schlenk technique; Inert atmosphere;

DOI:10.1021/jacs.5b05252

upstream raw materials:

4-Fluorobenzotrifluoride

Downstream raw materials:

C₂₁H₁₆BrF₃O₂

C₂₃H₂₇BrF₃N₃O₄

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