4-Methoxybenzeneboronic Acid (contains varying amounts of Anhydride) - ≥95% , CAS No.5720-07-0

CAS: 5720-07-0 Cat. No.: M109431 Molecular Weight: 151.96 Beilstein Registry Number: 2936912 EC Number: 611-482-2

GRADE & PURITY ≥95%

Synonyms

4-Methoxyphenylboronic acid ,98% | AB01330495-02 | Boronic acid, p-methoxyphenyl- | DTXSID60205837 | 4-Methoxyphenyl boronic acid | 4-methoxy-phenyl boronic acid | 4methoxyphenylboronic acid | 4-Methoxyphenylboronic acid | 4-methoxy-phenylboronic acid | 4

Storage

Room temperature

Shipped In

Normal

Overview

Reagent used in Preparation of ? Palladium(II) thiocarboxamide complexes as Suzuki coupling catalyst ? Push-pull arylvinyldiazine chromophores with photophysical properties

Specifications

Synonyms

4-Methoxyphenylboronic acid , 98% | AB01330495-02 | Boronic acid, p-methoxyphenyl- | DTXSID60205837 | 4-Methoxyphenyl boronic acid | 4-methoxy-phenyl boronic acid | 4methoxyphenylboronic acid | 4-Methoxyphenylboronic acid | 4-methoxy-phenylboronic acid | 4

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488188610
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188610
• Canonical Smiles: B(C1=CC=C(C=C1)OC)(O)O
• IUPAC Name: (4-methoxyphenyl)boronic acid
• InChIKey: VOAAEKKFGLPLLU-UHFFFAOYSA-N
• INCHI: 1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
• Isomeric SMILES: B(C1=CC=C(C=C1)OC)(O)O
• WGK Germany: 3
• RTECS: CY8975000
• Molecular Weight: 151.96
• Beilstein: 2936912
• Reaxy-Rn: 2936912
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2936912&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

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Associated Targets(non-human)

bla Beta-lactamase TEM (457 Activities)

Discover Target: bla

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ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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Carbonic anhydrase (69 Activities)

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Staphylococcus aureus (210822 Activities)

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Subtilisin (36 Activities)

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norA Quinolone resistance protein norA (2171 Activities)

Discover Target: norA

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in dimethyl sulfoxide and methanol.Slightly soluble in water, soluble in methanol
• Melt Point(°C): 204-206°C
• Molecular Weight: 151.960 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.064 Da
• Monoisotopic Mass: 152.064 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 110.000
• 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. Qi Wei, Luo Kexin, Su Qing, Sun Xiaoman, Li Xiaodong, Liu Ziqian, Wu Qiaolin.  (2022)  The Photoactive Hydrazone-Linked Covalent Organic Frameworks for Photocyclization Approach to Phenanthridine Derivatives.  CATALYSIS LETTERS,  153  (8): (2331-2340).  [PMID:] [10.1007/s10562-022-04162-5]

2. Qiuyu Lin, Luyun Xue, Jiannan Sun, Yuanchao Wang, Heyong Cheng.  (2022)  Suzuki C–C Coupling in Paper Spray Ionization: Microsynthesis of Biaryls and High-Sensitivity MS Detection of Aryl Bromides.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:36074999] [10.1021/jasms.2c00192]

3. Shufang Liu, Ziqian Liu, Qing Su, Qiaolin Wu.  (2022)  Multifunctional covalent organic frameworks for photocatalytic oxidative hydroxylation of arylboronic acids and fluorescence sensing for Cu2+.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2022.111737]

4. Tao Ma, Feng Liang.  (2020)  Au–Pd Nanostars with Low Pd Content: Controllable Preparation and Remarkable Performance in Catalysis.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.0c00031]

5. Le Liu, Zheng Ruan, Tuanwei Li, Pan Yuan, Lifeng Yan.  (2016)  Near infrared imaging-guided photodynamic therapy under an extremely low energy of light by galactose targeted amphiphilic polypeptide micelle encapsulating BODIPY-Br2.  Biomaterials Science,  4  (11): (1638-1645).  [PMID:27709131] [10.1039/C6BM00581K]

6. Sheng Deng, Peng Zhao, Yanan Dai, Binlei Huang, Aiguo Hu.  (2015)  Synthesis of soluble conjugated polymeric nanoparticles through heterogeneous Suzuki coupling reaction.  POLYMER,      [PMID:] [10.1016/j.polymer.2015.02.006]