4-Formylphenylboronic Acid Pinacol Ester - ≥95%(GC) , CAS No.128376-64-7

CAS: 128376-64-7 Cat. No.: T138135 Molecular Weight: 232.09 EC Number: 675-003-9 PubChem CID: 2769536

GRADE & PURITY ≥95%(GC)

Synonyms

J-005598 | 4-formylphenyl boronic acid pinacol ester | 4-formylphenylboronic acid pinacolate | AS-2264 | DTXSID50377754 | 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzaldehyde, AldrichCPR | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyd

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

A boronic acid benzaldehyde compound for proteomics research.

Specifications

Synonyms

J-005598 | 4-formylphenyl boronic acid pinacol ester | 4-formylphenylboronic acid pinacolate | AS-2264 | DTXSID50377754 | 4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-benzaldehyde, AldrichCPR | 4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzaldehyd

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488193412
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193412
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C=O
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• InChIKey: DMBMXJJGPXADPO-UHFFFAOYSA-N
• INCHI: 1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C=O
• PubChem CID: 2769536
• Molecular Weight: 232.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Aryl-aldehyde - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organoboron compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Sensitivity: air sensitive
• Melt Point(°C): 61 °C
• Molecular Weight: 232.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.127 Da
• Monoisotopic Mass: 232.127 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 277.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3

References

1. Shu-Qing Fu, Ming-Zhi Zhu, Boxin Xue, Pei-Nian Liu.  (2022)  Synergy between Ionic Capacity and Intrinsic Porosity in Imidazolium-Based Cationic Organic Polymers and Its Effect on Anionic Dye Adsorption.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.2c01127]

2. Pengzhong Shi, Jiawei Wang, Zhiyong Guo.  (2022)  A one-dimensional covalent organic framework film for near-infrared electrochromism.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.139082]

3. Zhang-Na Qin, Jun Ding, Qiong-Wei Yu, Ping Zhou, Yu-Qi Feng.  (2021)  A boronic acid–modified C60 derivatization reagent for the rapid detection of 3-monochloropropane-1,2-diol using matrix-assisted laser desorption/ionization-mass spectrometry.  RAPID COMMUNICATIONS IN MASS SPECTROMETRY,  35  (19): (e9169).  [PMID:34293234] [10.1002/rcm.9169]

4. Qianqian Liu, Rongrong Huang, Jiaqi Tang, Helan Zhang, Mei Liu, Yu Fang.  (2024)  A Nanofilm-Based Fluorescent Sensor toward Highly Efficient Detection of Ethephon.  ANALYTICAL CHEMISTRY,      [PMID:38302113] [10.1021/acs.analchem.3c04999]