2-Acetylphenylboronic acid(Contains varying amounts of anhydride) - ≥97% , CAS No.308103-40-4

CAS: 308103-40-4 Cat. No.: V100989 Molecular Weight: 163.97 EC Number: 608-542-5 PubChem CID: 2734309

GRADE & PURITY ≥97%

Synonyms

FT-0600756 | AB09053 | EN300-310670 | MFCD01321263 | 2-acetylphenyl boronic acid | (2-acetylphenyl)boronic Acid | DTXSID50370200 | ZKAOVABYLXQUTI-UHFFFAOYSA-N | NCGC00249468-01 | 2-Acetylphenylboronic acid | 2-acetyl-phenylboronic acid | 2-acetyl-phenyl-b

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

It used in Suzuki-Miyaura cross-coupling reactions,Rhodium-catalyzed annulation of ynamides,Transient masking of hydroxy groups,Cationic palladium complex-catalyzed diastereoselective tandem annulation,Hydrogen peroxide mediated formation of heteroaryl ethers and Copper-catalyzed transmetalation and homocoupling.

Specifications

Synonyms

FT-0600756 | AB09053 | EN300-310670 | MFCD01321263 | 2-acetylphenyl boronic acid | (2-acetylphenyl)boronic Acid | DTXSID50370200 | ZKAOVABYLXQUTI-UHFFFAOYSA-N | NCGC00249468-01 | 2-Acetylphenylboronic acid | 2-acetyl-phenylboronic acid | 2-acetyl-phenyl-b

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761103
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761103
• Canonical Smiles: B(C1=CC=CC=C1C(=O)C)(O)O
• IUPAC Name: (2-acetylphenyl)boronic acid
• InChIKey: ZKAOVABYLXQUTI-UHFFFAOYSA-N
• INCHI: 1S/C8H9BO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5,11-12H,1H3
• Isomeric SMILES: B(C1=CC=CC=C1C(=O)C)(O)O
• WGK Germany: 3
• PubChem CID: 2734309
• Molecular Weight: 163.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Boronic acids Organic metalloid salts Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxide - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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.
• Melt Point(°C): 170℃
• Molecular Weight: 163.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 164.064 Da
• Monoisotopic Mass: 164.064 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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. Liu Xun, Si Wenting, Zhao Ziyin, Liu Ningyu, Yang Qiang, Zhou Renxiang, Zhu Rongying, Duan Shanzhou, Chen Yongbing, Yin Lichen.  (2023)  Engineering blood-brain barrier-permeable and tumor cell-ingestible pro-proteins for glioblastoma treatment.  Science China-Chemistry,      [PMID:] [10.1007/s11426-023-1684-5]