4-Ethynylphenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.263368-72-5

CAS: 263368-72-5 Cat. No.: E290766 Molecular Weight: 145.95 EC Number: 800-800-7

GRADE & PURITY ≥98%

Synonyms

SCHEMBL540293 | YSWG334 | AB48280 | Boronic acid, B-(4-ethynylphenyl)- | 4-ETHYNYLPHENYLBORONIC ACID | Z3227053030 | 4-(dihydroxyborophenyl)acetylene, AldrichCPR | AKOS006289761 | AS-62056 | AMY19106 | RRRYTONNYRBSRP-UHFFFAOYSA-N | 4-ethynylbenzeneboronic

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL540293 | YSWG334 | AB48280 | Boronic acid, B-(4-ethynylphenyl)- | 4-ETHYNYLPHENYLBORONIC ACID | Z3227053030 | 4-(dihydroxyborophenyl)acetylene, AldrichCPR | AKOS006289761 | AS-62056 | AMY19106 | RRRYTONNYRBSRP-UHFFFAOYSA-N | 4-ethynylbenzeneboronic

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C#C)(O)O
• IUPAC Name: (4-ethynylphenyl)boronic acid
• InChIKey: RRRYTONNYRBSRP-UHFFFAOYSA-N
• INCHI: 1S/C8H7BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6,10-11H
• Isomeric SMILES: B(C1=CC=C(C=C1)C#C)(O)O
• Molecular Weight: 145.95
• Reaxy-Rn: 8831801
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8831801&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Organic metalloid salts Acetylides Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Acetylide - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Molecular Weight: 145.950 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 146.054 Da
• Monoisotopic Mass: 146.054 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 162.000
• 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. Zhangchi Xiao, Xueyu Nie, Yong Li, Yulun Nie, Liqiang Lu, Xike Tian.  (2023)  Boric Acid Functional Fluorescent Covalent–Organic Framework for Sensitive and Selective Visualization of CH3Hg+.  ACS Applied Materials & Interfaces,      [PMID:36757912] [10.1021/acsami.2c23302]