Cas no 876918-32-0 ((3-cyano-4-isobutoxyphenyl)boronic acid)

(3-Cyano-4-isobutoxyphenyl)boronic acid is a boronic acid derivative featuring a cyano group and an isobutoxy substituent on the phenyl ring. This compound is primarily utilized as a versatile intermediate in Suzuki-Miyaura cross-coupling reactions, enabling the synthesis of biaryl structures with high efficiency. The electron-withdrawing cyano group enhances reactivity, while the isobutoxy moiety improves solubility in organic solvents. Its stability under mild conditions and compatibility with diverse catalytic systems make it a valuable reagent for pharmaceutical and materials science applications. The compound is typically supplied with high purity, ensuring reliable performance in complex synthetic pathways. Proper storage under inert conditions is recommended to maintain its reactivity.
(3-cyano-4-isobutoxyphenyl)boronic acid structure
876918-32-0 structure
Product Name:(3-cyano-4-isobutoxyphenyl)boronic acid
CAS No:876918-32-0
MF:C11H14BNO3
MW:219.044763088226
MDL:MFCD26387475
CID:2149885
PubChem ID:54576546
Update Time:2025-05-21

(3-cyano-4-isobutoxyphenyl)boronic acid Chemical and Physical Properties

Names and Identifiers

    • (3-cyano-4-isobutoxyphenyl)boronic acid
    • Boronicacid,B-[3-cyano-4-(2-methylpropoxy)phenyl]-
    • BKB91832
    • Boronic acid, [3-cyano-4-(2-methylpropoxy)phenyl]-
    • W19525
    • [3-cyano-4-(2-methylpropoxy)phenyl]boronic acid
    • DB-335998
    • SY280564
    • MFCD26387475
    • 3-Cyano-4-isobutoxyphenylboronic Acid
    • AKOS037646400
    • AS-68592
    • 876918-32-0
    • SCHEMBL1331417
    • ZRLYHURWZGCNKP-UHFFFAOYSA-N
    • Boronic acid, B-[3-cyano-4-(2-methylpropoxy)phenyl]-
    • CS-0457713
    • MDL： MFCD26387475
    • Inchi： 1S/C11H14BNO3/c1-8(2)7-16-11-4-3-10(12(14)15)5-9(11)6-13/h3-5,8,14-15H,7H2,1-2H3
    • InChI Key： ZRLYHURWZGCNKP-UHFFFAOYSA-N
    • SMILES： O(C1C=CC(B(O)O)=CC=1C#N)CC(C)C

Computed Properties

  • Exact Mass: 219.1066735g/mol
  • Monoisotopic Mass: 219.1066735g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 261
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 73.5?2

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(3-cyano-4-isobutoxyphenyl)boronic acid Related Literature

Additional information on (3-cyano-4-isobutoxyphenyl)boronic acid

The (3-cyano-4-isobutoxyphenyl)boronic Acid: A Comprehensive Overview

(3-cyano-4-isobutoxyphenyl)boronic acid, identified by the CAS number 876918-32-0, is a significant compound in the field of organic synthesis and materials science. This compound has garnered attention due to its unique structural properties and potential applications in various industries. In this article, we will delve into the chemical structure, synthesis methods, and the latest research findings related to this compound.

The chemical structure of (3-cyano-4-isobutoxyphenyl)boronic acid comprises a phenyl ring substituted with a cyano group at the 3-position and an isobutoxy group at the 4-position, with a boronic acid moiety attached directly to the phenyl ring. This arrangement makes it a versatile building block for further chemical modifications. The cyano group introduces electron-withdrawing effects, while the isobutoxy group provides steric hindrance and electronic modulation, making this compound highly reactive in various coupling reactions.

Recent studies have highlighted the role of (3-cyano-4-isobutoxyphenyl)boronic acid in cross-coupling reactions, particularly in the Suzuki-Miyaura coupling. This reaction is pivotal in forming carbon-carbon bonds, which are essential in drug discovery and material synthesis. The boronic acid functionality is highly reactive under palladium-catalyzed conditions, enabling the formation of diverse aromatic compounds with high precision.

In terms of synthesis, researchers have developed efficient methods to prepare (3-cyano-4-isobutoxyphenyl)boronic acid. One common approach involves the hydroboration of an aryl halide followed by oxidation to yield the boronic acid. This method has been optimized to achieve high yields and purity, making it suitable for large-scale production.

The application of (3-cyano-4-isobutoxyphenyl)boronic acid extends beyond organic synthesis into materials science. Its use as a precursor for synthesizing advanced materials, such as organic semiconductors and functional polymers, has been explored in recent studies. The compound's ability to undergo various transformations makes it a valuable intermediate in constructing complex molecular architectures.

Moreover, the integration of (3-cyano-4-isobutoxyphenyl)boronic acid into drug design has shown promise. Its unique electronic properties and reactivity make it an ideal candidate for developing bioactive molecules targeting specific therapeutic areas. Recent research has focused on its potential role in anticancer drug development, where its ability to modulate cellular pathways has been under investigation.

In conclusion, (3-cyano-4-isobutoxyphenyl)boronic acid (CAS No: 876918-32-0) stands out as a critical compound with wide-ranging applications across multiple disciplines. Its structural versatility and reactivity make it an invaluable tool for researchers in organic chemistry and materials science. As ongoing studies continue to uncover new potentials, this compound is poised to play an even more significant role in future innovations.

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