3-Chloro-4-(trifluoromethoxy)phenylboronic acid

Base Information

• Chemical Name: 3-Chloro-4-(trifluoromethoxy)phenylboronic acid
• CAS No.: 870822-79-0
• Molecular Formula: C₇H₅BClF₃O₃
• Molecular Weight: 240.374
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID10681869
• Wikidata: Q82606046
• Mol file: 870822-79-0.mol

Synonyms:870822-79-0;3-CHLORO-4-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID;[3-chloro-4-(trifluoromethoxy)phenyl]boronic acid;(3-Chloro-4-(trifluoromethoxy)phenyl)boronic acid;Boronic acid, [3-chloro-4-(trifluoromethoxy)phenyl]-;Boronic acid,B-[3-chloro-4-(trifluoromethoxy)phenyl]-;SCHEMBL508251;DTXSID10681869;MFCD10697423;AKOS015848890;AB59571;AT22404;BS-24260;CS-0088027;EN300-4410540;3-CHLORO-4-(TRIFLUOROMETHOXY)PHENYLBORONICACID;Z1509487069

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

Chemical Property:

• Melting Point: 202-204 °C
• Boiling Point: 295.3±50.0 °C(Predicted)
• PKA: 7.27±0.10(Predicted)
• PSA: 49.69000
• Density: 1.53±0.1 g/cm3(Predicted)
• LogP: 0.91840
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 239.9972364
• Heavy Atom Count: 15
• Complexity: 214

Purity/Quality:

98%min ^*data from raw suppliers

3-Chloro-4-(trifluoromethoxy)phenylboronicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=CC(=C(C=C1)OC(F)(F)F)Cl)(O)O

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

There total 6 articles about 3-Chloro-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: 76.0%

Triisopropyl borate (5419-55-6) + 2-chloro-4-iodo-1-(trifluoromethoxy)benzene (1198422-69-3) → (3-chloro-4-(trifluoromethoxy)phenyl)boronic acid (870822-79-0)

Guidance literature:

Triisopropyl borate; 2-chloro-4-iodo-1-(trifluoromethoxy)benzene; With n-butyllithium; In tetrahydrofuran; hexanes; toluene; at -78 - -20 ℃; for 5.75h;

With hydrogenchloride; water; In tetrahydrofuran; hexanes; toluene; at 20 ℃; for 0.5h;

Reference yield:

2-chloro-4-iodo-1-(trifluoromethoxy)benzene (1198422-69-3) → (3-chloro-4-(trifluoromethoxy)phenyl)boronic acid (870822-79-0)

Guidance literature:

2-chloro-4-iodo-1-(trifluoromethoxy)benzene; With n-butyllithium; Triisopropyl borate; In tetrahydrofuran; hexane; toluene; at -78 - 20 ℃; for 5.75h; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; hexane; water; toluene; at 20 ℃; for 0.5h;

Reference yield:

4-bromo-2-chloro-1-trifluoromethoxybenzene (158579-80-7) + Triisopropyl borate (5419-55-6) → (3-chloro-4-(trifluoromethoxy)phenyl)boronic acid (870822-79-0)

Guidance literature:

4-bromo-2-chloro-1-trifluoromethoxybenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h;

Triisopropyl borate; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 2h;

upstream raw materials:

2-chloro-4-iodo-1-(trifluoromethoxy)benzene

3-chloro-4-trifluoromethoxy-aniline

Triisopropyl borate

4-bromo-2-chloro-1-trifluoromethoxybenzene

Refernces

• 1、 -. "NITROIMIDAZOOXAZINES AND THEIR USES IN ANTI-TUBERCULAR THERAPY". . . Retrieved 2012/02/06.
• 2、 -. "NITROIMIDAZOOXAZINES AND THEIR USES IN ANTI-TUBERCULAR THERAPY". . . Retrieved 2011/02/24.