4-Bromo-2-methylphenylboronic acid

Base Information

• Chemical Name: 4-Bromo-2-methylphenylboronic acid
• CAS No.: 221006-71-9
• Molecular Formula: C7H8BBrO2
• Molecular Weight: 214.85222
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID10431184
• Wikidata: Q82245003
• Mol file: 221006-71-9.mol

Synonyms:221006-71-9;4-BROMO-2-METHYLPHENYLBORONIC ACID;(4-Bromo-2-methylphenyl)boronic acid;4-Bromo-2-methylphenyboronic acid;MFCD16660270;(4-Bromo-2-methylphenyl)boronicacid;SCHEMBL9848214;DTXSID10431184;BEQUDVVISBTSHZ-UHFFFAOYSA-N;WIA00671;AKOS015835525;AB71470;GS-6515;SY103776;A878727

Chemical Property of 4-Bromo-2-methylphenylboronic acid

Chemical Property:

• Boiling Point: 331.0±52.0 °C(Predicted)
• PKA: 8.40±0.58(Predicted)
• PSA: 40.46000
• Density: 1.57±0.1 g/cm3(Predicted)
• LogP: 0.43730
• Storage Temp.: Room temperature.
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.98007
• Heavy Atom Count: 11
• Complexity: 132

Purity/Quality:

99%, ^*data from raw suppliers

4-Bromo-2-methylphenylboronicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=C(C=C(C=C1)Br)C)(O)O
• Uses: 4-Bromo-2-methylphenylboronic Acid can be used as TLR inhibitors to treat inflammatory and autoimmune diseases.

Technology Process of 4-Bromo-2-methylphenylboronic acid

There total 2 articles about 4-Bromo-2-methylphenylboronic 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:

C9H12BBrO2 → (4-bromo-2-methylphenyl)boronic acid (221006-71-9)

Guidance literature:

With water; In tetrahydrofuran; hexane; water; Inert atmosphere;

DOI:10.1039/c3ce26494g

Reference yield:

1,4-dibromo-2-methylbenzene (615-59-8) → (4-bromo-2-methylphenyl)boronic acid (221006-71-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; hexane / 5 h / -78 - 20 °C / Inert atmosphere; Reflux

1.2: 2 h / 20 °C / Inert atmosphere

2.1: water / tetrahydrofuran; hexane; water / Inert atmosphere

With n-butyllithium; water; In tetrahydrofuran; hexane; water;

DOI:10.1039/c3ce26494g

Reference yield: 71.0%

(4-bromo-2-methylphenyl)boronic acid (221006-71-9) + 2-(1-(4-hydroxyphenyl)-3-(oxazol-2-yl)-4,5-dihydro-1H-pyrazol-5-yl)acetonitrile (1610369-82-8) → 2-(1-(4-(4-bromo-2-methylphenoxy)phenyl)-3-(oxazol-2-yl)-4,5-dihydro-1H-pyrazol-5-yl)acetonitrile (1610369-83-9)

Guidance literature:

With oxygen; copper diacetate; triethylamine; In dichloromethane; Molecular sieve;

upstream raw materials:

1,4-dibromo-2-methylbenzene

Downstream raw materials:

5-[2-(4-bromo-2-methyl-phenyl)-2H-tetrazol-5-yl]-2-fluoro-benzonitrile

5-[2-(4-bromo-2-methyl-phenyl)-thiazol-5-yl]-2-fluoro-benzonitrile

5-[5-(4-bromo-2-methyl-phenyl)-thiophen-2-yl]-2-fluoro-benzonitrile

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