(4-octylphenyl)boronic Acid

Base Information

• Chemical Name: (4-octylphenyl)boronic Acid
• CAS No.: 133997-05-4
• Molecular Formula: C14H23BO2
• Molecular Weight: 234.146
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID50400718
• Wikidata: Q82203736
• Mol file: 133997-05-4.mol

Synonyms:(4-octylphenyl)boronic Acid;133997-05-4;4-octylphenylboronic acid;4-(n-Octyl)benzeneboronic acid;4-n-Octylphenylboronic acid;(4-n-octylphenyl)boronic acid;(4-octylphenyl)boronicAcid;p-n-octylphenylboronic acid;SCHEMBL1021739;DTXSID50400718;HUKDAABRKOWPNA-UHFFFAOYSA-N;MFCD04039034;AKOS004116143;AM806922;DS-18678;CS-0178448;FT-0729817;C72354

Chemical Property of (4-octylphenyl)boronic Acid

Chemical Property:

• Vapor Pressure: 3.62E-06mmHg at 25°C
• Refractive Index: 1.502
• Boiling Point: 371.2 °C at 760 mmHg
• Flash Point: 178.3 °C
• PSA: 40.46000
• Density: 0.98g/cm³
• LogP: 2.26940
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 234.1791101
• Heavy Atom Count: 17
• Complexity: 177

Purity/Quality:

98%Min ^*data from raw suppliers

4-(n-Octyl)benzeneboronic acid ^*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)CCCCCCCC)(O)O

Technology Process of (4-octylphenyl)boronic Acid

There total 3 articles about (4-octylphenyl)boronic 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: 58.0%

1-bromo-4-octylbenzene (51554-93-9) → (4-octylphenyl)boronic acid (133997-05-4)

Guidance literature:

1-bromo-4-octylbenzene; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.25h;

With Trimethyl borate; In tetrahydrofuran; at 20 ℃; for 1h;

With hydrogenchloride; water; In tetrahydrofuran;

DOI:10.1016/j.bmc.2011.11.011

Reference yield:

C16H27BO2 → (4-octylphenyl)boronic acid (133997-05-4)

Guidance literature:

With hydrogenchloride; water; In tetrahydrofuran; hexanes; for 2h;

Reference yield:

Trimethyl borate (121-43-7,63156-11-6) + 1-bromo-4-octylbenzene (51554-93-9) → (4-octylphenyl)boronic acid (133997-05-4)

Guidance literature:

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

upstream raw materials:

1-bromo-4-octylbenzene

Trimethyl borate

Downstream raw materials:

2,2-dimethyl-1,3-propanediol 4-octylphenylboronate

1,2-bis(4'-octylbiphenyl-4-yl)ethan-1,2-dione

4-octyl-1,1′-biphenyl

Br(CH₂)10CH(CH₂)2O₂BC₆H₄C₈H₁₇