Octylboronic acid

Base Information

• Chemical Name: Octylboronic acid
• CAS No.: 28741-08-4
• Molecular Formula: C8H19BO2
• Molecular Weight: 158.049
• Hs Code.: 2931900090
• European Community (EC) Number: 681-714-5
• DSSTox Substance ID: DTXSID10409368
• Nikkaji Number: J1.515.087D
• Wikidata: Q72497508
• Mol file: 28741-08-4.mol

Synonyms:Octylboronic acid;28741-08-4;n-Octylboronic acid;1-octylboronic acid;MFCD01074560;Boronic acid, octyl-;CAPRYLBORONIC ACID;Octylboronicacid;C8H19BO2;1-n-Octaneboronic Acid;SCHEMBL128905;DTXSID10409368;AMY30008;AKOS009462781;CS-W000909;DS-17397;PD194761;SY031616;FT-0638802;O0452;A819575;J-523826

Chemical Property of Octylboronic acid

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 0.00153mmHg at 25°C
• Melting Point: 78-81 °C
• Refractive Index: 1.427
• Boiling Point: 262.6 °C at 760 mmHg
• PKA: 10.39±0.43(Predicted)
• Flash Point: 112.6 °C
• PSA: 40.46000
• Density: 0.89 g/cm³
• LogP: 1.81970
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• Sensitive.: Air Sensitive
• Water Solubility.: Insoluble in water.
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.1478100
• Heavy Atom Count: 11
• Complexity: 76.5

Purity/Quality:

97% ^*data from raw suppliers

Octylboronic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(CCCCCCCC)(O)O
• Uses: 1-Octylboronic acid is used as an organic chemical synthesis intermediate.

Technology Process of Octylboronic acid

There total 8 articles about Octylboronic 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: 67.0%

potassium trifluoro(n-octyl)borate (329976-79-6) → n-octylboronic acid (28741-08-4)

Guidance literature:

With water; silica gel; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/jo901441u

Reference yield: 65.0%

1-bromo-octane (111-83-1) → n-octylboronic acid (28741-08-4)

Guidance literature:

1-bromo-octane; With iodine; magnesium; In tetrahydrofuran; for 12h; Reflux;

With Trimethyl borate; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1021/ol201361f

Reference yield: 55.0%

Trimethyl borate (121-43-7,63156-11-6) + 1-bromo-octane (111-83-1) → n-octylboronic acid (28741-08-4)

Guidance literature:

1-bromo-octane; With iodine; magnesium; In tetrahydrofuran; for 18h; Inert atmosphere; Reflux;

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

DOI:10.1039/c6cc01259k

upstream raw materials:

trioctylborane

(n-octyl)dichloroborane

potassium trifluoro(n-octyl)borate

oct-1-ene

Downstream raw materials:

4,4,6-trimethyl-2-n-octyl-[1,3,2]dioxaborinane

octylmercury ⁽¹⁺⁾; chloride

2-octyl-[1,3,6,2]dioxazaborocane

3-bromo-4-octyl-5H-furan-2-one