4-(N-HEPTYLOXY)BENZENEBORONIC ACID

Base Information

• Chemical Name: 4-(N-HEPTYLOXY)BENZENEBORONIC ACID
• CAS No.: 136370-19-9
• Molecular Formula: C13H21BO3
• Molecular Weight: 236.119
• Hs Code.: 2931900090
• European Community (EC) Number: 833-866-0
• DSSTox Substance ID: DTXSID00402080
• Wikidata: Q82205440
• Mol file: 136370-19-9.mol

Synonyms:[4-(n-Heptyloxy)phenyl]boronicacid;

Chemical Property of 4-(N-HEPTYLOXY)BENZENEBORONIC ACID

Chemical Property:

• Vapor Pressure: 1.63E-06mmHg at 25°C
• Refractive Index: 1.503
• Boiling Point: 381.9 °C at 760 mmHg
• PKA: 8.72±0.16(Predicted)
• Flash Point: 184.8 °C
• PSA: 49.69000
• Density: 1.03 g/cm³
• LogP: 1.71560
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 236.1583747
• Heavy Atom Count: 17
• Complexity: 180

Purity/Quality:

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

4-Heptyloxyphenylboronic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=CC=C(C=C1)OCCCCCCC)(O)O
• Uses: suzuki reaction

Technology Process of 4-(N-HEPTYLOXY)BENZENEBORONIC ACID

There total 4 articles about 4-(N-HEPTYLOXY)BENZENEBORONIC 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:

4-n-heptyloxybromobenzene (123732-04-7) → (4-(heptyloxy)phenyl)boronic acid (136370-19-9)

Guidance literature:

4-n-heptyloxybromobenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 2.5h;

With Trimethyl borate; In tetrahydrofuran; hexane; at 20 ℃; for 8h;

With hydrogenchloride; water; In tetrahydrofuran; hexane; for 1h;

Reference yield:

4-n-heptyloxybromobenzene (123732-04-7) → (4-(heptyloxy)phenyl)boronic acid (136370-19-9) + 2,4,6-tris-(4-heptyloxy-phenyl)-cyclotriboroxane

Guidance literature:

4-n-heptyloxybromobenzene; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.75h;

With Trimethyl borate; In tetrahydrofuran; at -78 ℃; for 1h;

With hydrogenchloride; at 20 ℃; for 1h;

DOI:10.1080/15421400390223158

Reference yield:

4-bromo-phenol (106-41-2) → (4-(heptyloxy)phenyl)boronic acid (136370-19-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 76 percent / K₂CO₃ / acetonitrile / Heating

2.1: BuLi / tetrahydrofuran; hexane / -78 °C

2.2: B(OMe)3 / tetrahydrofuran; hexane / -78 - 20 °C

With n-butyllithium; potassium carbonate; In tetrahydrofuran; hexane; acetonitrile;

DOI:10.1080/10587250108030006

upstream raw materials:

4-n-heptyloxybromobenzene

4-bromo-phenol

Downstream raw materials:

3-(4-Heptyloxy-phenyl)-cyclohex-2-enone

1,4-bis(4-heptyloxyphenyl)-6,7-dimethylanthraquinone

1,4-bis(4-heptyloxyphenyl)anthraquinone

4-nitro-4'-heptoxybiphenyl

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