2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

Base Information

• Chemical Name: 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
• CAS No.: 396131-82-1
• Molecular Formula: C₁₄H₁₈BNO₂
• Molecular Weight: 243.113
• Hs Code.: 2931900090
• European Community (EC) Number: 691-727-8
• DSSTox Substance ID: DTXSID40378391
• Wikidata: Q72458562
• Mol file: 396131-82-1.mol

Synonyms:396131-82-1;2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile;3-Cyanomethylphenylboronic acid, pinacol ester;3-(CYANOMETHYL)BENZENEBORONIC ACID PINACOL ESTER;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile;2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile;[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]ACETONITRILE;(3-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER;(3-Cyanomethyl)phenylboronic acid pinacol ester;(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile;SCHEMBL762075;(3-(CYANOMETHYL)PHENYL)BORONIC ACID PINACOL ESTER;DTXSID40378391;LIWPKYSGWSFPEE-UHFFFAOYSA-N;MFCD02179458;AKOS015950758;AB11170;BS-32392;CS-0174450;FT-0644572;EN300-1852139;A824649;J-505704;3-(cyanomethyl)benzeneboronic acid pinacol ester, AldrichCPR;3-(Cyanomethyl)phenylboronic acid, pinacol ester, AldrichCPR

Chemical Property of 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

Chemical Property:

• Vapor Pressure: 5.83E-06mmHg at 25°C
• Melting Point: 44-48 °C
• Refractive Index: 1.505
• Boiling Point: 379.5 °C at 760 mmHg
• Flash Point: 183.3 °C
• PSA: 42.25000
• Density: 1.05 g/cm³
• LogP: 2.05188
• Storage Temp.: 2-8°C
• Water Solubility.: Slightly soluble in water.
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.1430590
• Heavy Atom Count: 18
• Complexity: 342

Purity/Quality:

97% ^*data from raw suppliers

3-(Cyanomethyl)phenylboronic acid, pinacol ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CC#N
• Uses: 3-(Cyanomethyl)benzeneboronic acid pinacol ester is used as pharmaceutical intermediate.

Technology Process of 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

There total 1 articles about 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile 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-iodophenyl)acetonitrile (130723-54-5) + bis(pinacol)diborane (73183-34-3) → 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile (396131-82-1)

Guidance literature:

With pyridine; cesium fluoride; In dimethyl sulfoxide; at 105 ℃; for 2h; Inert atmosphere; Schlenk technique;

DOI:10.1055/s-0036-1588431

Reference yield: 100.0%

(E)-5-bromo-5′-methyl-3-styryl-2,3':6′,3-terpyridine + 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile (396131-82-1) → (E)-2-(3-(5′-methyl-3-styryl-[2,3':6′,3-terpyridin]-5-yl)phenyl)acetonitrile

Guidance literature:

With potassium phosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; water; for 3h; Inert atmosphere; Reflux;

DOI:10.1016/j.ejmech.2018.10.003

Reference yield: 76.0%

2-bromo-3-methyl-5-(5-(pyridine-3-yl)-3-(E)-styrylpyridin-2-yl)pyridine + 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile (396131-82-1) → (E)-2-(3-(5-methyl-3'-styryl-[3,2':5',3-terpyridin]-6-yl)phenyl)acetonitrile

Guidance literature:

With potassium phosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; for 3h; Inert atmosphere; Reflux;

DOI:10.1016/j.ejmech.2018.10.003

upstream raw materials:

(3-iodophenyl)acetonitrile

bis(pinacol)diborane

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