3-Fluoro-4-(trifluoromethoxy)phenylboronic acid

Base Information

• Chemical Name: 3-Fluoro-4-(trifluoromethoxy)phenylboronic acid
• CAS No.: 187804-79-1
• Molecular Formula: C7H5BF4O3
• Molecular Weight: 223.92
• Hs Code.: 2931900090
• European Community (EC) Number: 810-402-5
• DSSTox Substance ID: DTXSID50382500
• Wikidata: Q82173856
• Mol file: 187804-79-1.mol

Synonyms:187804-79-1;3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID;(3-Fluoro-4-(trifluoromethoxy)phenyl)boronic acid;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic Acid;3-Fluoro-4-(trifluoromethoxy)benzeneboronic acid;MFCD07368680;Boronic acid, [3-fluoro-4-(trifluoromethoxy)phenyl]-;SCHEMBL491621;Boronic acid, B-[3-fluoro-4-(trifluoromethoxy)phenyl]-;AMY1104;DTXSID50382500;AKOS015853367;AB32065;PS-9475;SY106779;3-fluoro-4-trifluoromethoxyphenylboronic acid;CS-0029681;FT-0749219;3-fluoro-4-trifluoromethoxy phenylboronic acid;3-Fluoro-4-trifluoromethoxybenzene boronic acid;(3-Fluoro-4-(trifluoromethoxy)phenyl)boronicacid;EN300-7388156;A880561;3-FLUORO-4-TRIFLUOROMETHOXY PHENYL BORONIC ACID;3-fluoro-4-(trifluoromethoxy)benzene boronic acid, AldrichCPR

Chemical Property of 3-Fluoro-4-(trifluoromethoxy)phenylboronic acid

Chemical Property:

• Vapor Pressure: 0.00412mmHg at 25°C
• Melting Point: 141-143 °C
• Refractive Index: 1.446
• Boiling Point: 267.1 °C at 760 mmHg
• PKA: 7.21±0.10(Predicted)
• Flash Point: 115.4 °C
• PSA: 49.69000
• Density: 1.48 g/cm³
• LogP: 0.40410
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 224.0267868
• Heavy Atom Count: 15
• Complexity: 211

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Fluoro-4-(trifluoromethoxy)phenylboronicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=CC(=C(C=C1)OC(F)(F)F)F)(O)O
• Uses: 3-Fluoro-4-(trifluoromethoxy)phenylboronic acid

Technology Process of 3-Fluoro-4-(trifluoromethoxy)phenylboronic acid

There total 5 articles about 3-Fluoro-4-(trifluoromethoxy)phenylboronic acid 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: 54.0%

4-bromo-2-fluoro-1-(trifluoromethoxy)benzene (105529-58-6) + Trimethyl borate (121-43-7,63156-11-6) → (3-fluoro-4-(trifluoromethoxy)phenyl)boronic acid (187804-79-1)

Guidance literature:

4-bromo-2-fluoro-1-(trifluoromethoxy)benzene; With magnesium; In tetrahydrofuran; at 47 - 60 ℃; Inert atmosphere;

Trimethyl borate; In tetrahydrofuran; at -74 - 25 ℃; Inert atmosphere;

With hydrogenchloride; water; In tetrahydrofuran; at -30 ℃;

Reference yield:

4-bromo-2-fluoro-1-(trifluoromethoxy)benzene (105529-58-6) → (3-fluoro-4-(trifluoromethoxy)phenyl)boronic acid (187804-79-1)

Guidance literature:

4-bromo-2-fluoro-1-(trifluoromethoxy)benzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h; Inert atmosphere;

With Triisopropyl borate; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 14h;

Reference yield:

C9H9BF4O3 → (3-fluoro-4-(trifluoromethoxy)phenyl)boronic acid (187804-79-1)

Guidance literature:

With hydrogenchloride; water;

upstream raw materials:

4-bromo-2-fluoro-1-(trifluoromethoxy)benzene

Trimethyl borate

Downstream raw materials:

6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine

6-chloro-3-(4-(3-fluoro-4-(trifluoromethoxy)phenoxy)-phenyl)-7-methoxy-2-methylquinolin-4(1H)-one

6-chloro-4-ethoxy-3-(4-(3-fluoro-4-(trifluoromethoxy)phenoxy)phenyl)-7-methoxy-2-methylquinoline

2-(4-(3-fluoro-4-(trifluoromethoxy)phenoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Refernces

• 1、 Kmentova, Iveta,Sutherland, Hamish S.,Palmer, Brian D.,Blaser, Adrian,Franzblau, Scott G.,Wan, Baojie,Wang, Yuehong,Ma, Zhenkun,Denny, William A.,Thompson, Andrew M.. "Synthesis and structure-activity relationships of aza- and diazabiphenyl analogues of the antitubercular drug (6 S)-2-nitro-6-{[4-(trifluoromethoxy) benzyl]oxy}-6,7-dihydro-5 H-imidazo[2,1-b][1,3]oxazine (PA-824)". supporting information; experimental part. p. 8421 - 8439. Retrieved 2011/02/21.
• 2、 -. "INDOLES USEFUL IN THE TREATMENT OF INFLAMMATION". Page/Page column 90. . Retrieved 2008/06/13.