3-Chloro-5-(trifluoromethyl)phenylboronic acid

Base Information

• Chemical Name: 3-Chloro-5-(trifluoromethyl)phenylboronic acid
• CAS No.: 1160561-31-8
• Molecular Formula: C7H5BClF3O2
• Molecular Weight: 224.3726096
• Hs Code.: 2931900090
• European Community (EC) Number: 691-578-9
• DSSTox Substance ID: DTXSID60590376
• Wikidata: Q82484081
• Mol file: 1160561-31-8.mol

Synonyms:1160561-31-8;3-Chloro-5-(trifluoromethyl)phenylboronic acid;(3-Chloro-5-(trifluoromethyl)phenyl)boronic acid;[3-chloro-5-(trifluoromethyl)phenyl]boronic acid;3-Chloro-5-trifluoromethylphenylboronic acid;3-Chloro-5-(trifluoromethyl)benzeneboronic acid;MFCD07778020;Boronic acid, B-[3-chloro-5-(trifluoromethyl)phenyl]-;3-CHLORO-5-(TRIFLUOROMETHYL)PHENYLBORONICACID;SCHEMBL1199146;DTXSID60590376;AKOS015848924;CS-W021088;AM804393;DS-14114;SY025281;DB-010567;W10579;(3-Chloro-5-(trifluoromethyl)phenyl)boronicacid;EN300-3273857;A893653;3-Chloro-5-trifluoromethylphenylboronic acid, AldrichCPR

Chemical Property of 3-Chloro-5-(trifluoromethyl)phenylboronic acid

Chemical Property:

• PSA: 40.46000
• LogP: 1.03860
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 224.0023217
• Heavy Atom Count: 14
• Complexity: 200

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-5-trifluoromethylphenylboronic acid ^*data from reagent suppliers

Safty Information:

• Statements: 22-36/37/38
• Safety Statements: 36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Chloro-5-(trifluoromethyl)phenylboronic acid

There total 2 articles about 3-Chloro-5-(trifluoromethyl)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:

3-chlorotrifluoromethylbenzene (98-15-7) → [3-chloro-5-(trifluoromethyl)phenyl]boronic acid (1160561-31-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 4,4'-di-tert-butyl-2,2'-bipyridine / [Ir(COD)(OMe)]2 / tetrahydrofuran / 16 h / 80 °C

2.1: sodium periodate / tetrahydrofuran; H₂O / 0.25 h

2.2: HCl / H₂O; tetrahydrofuran / 4 h

With sodium periodate; 4,4'-di-tert-butyl-2,2'-bipyridine; [Ir(COD)(OMe)]2; In tetrahydrofuran; water;

DOI:10.1021/ol062903o

Reference yield:

3-chloro-5-methoxybenzene-1-boronic acid pinacol ester (942069-65-0) → [3-chloro-5-(trifluoromethyl)phenyl]boronic acid (1160561-31-8)

Guidance literature:

3-chloro-5-methoxybenzene-1-boronic acid pinacol ester; With sodium periodate; In tetrahydrofuran; water; for 0.25h;

With hydrogenchloride; In tetrahydrofuran; water; for 4h;

DOI:10.1021/ol062903o

Reference yield: 63.7%

[3-chloro-5-(trifluoromethyl)phenyl]boronic acid (1160561-31-8) + C21H22BrF6NO2 (1422978-17-3) → C28H25ClF9NO2 (1621256-05-0)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In water; N,N-dimethyl-formamide; at 100 ℃; for 0.333333h; Microwave irradiation;

upstream raw materials:

3-chloro-5-methoxybenzene-1-boronic acid pinacol ester

3-chlorotrifluoromethylbenzene

Downstream raw materials:

C₂₈H₂₅ClF₉NO₂

1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

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