3-Formyl-4-methoxyphenylboronic acid(Contains varying amounts of anhydride) - ≥98% , CAS No.121124-97-8

CAS: 121124-97-8 Cat. No.: F138102 Molecular Weight: 179.97 EC Number: 627-198-7

GRADE & PURITY ≥98%

Synonyms

SY024837 | (3-formyl-4-methoxyphenyl)boronic acid | (3-formyl-4-methoxy-phenyl)boronic Acid | (3-formyl-4-methoxyphenyl)-boronic acid | AC-24808 | (3-formyl-4-methoxy-phenyl)boronic acid;3-Formyl-4-methoxyphenylboronic acid | 3-Formyl-4-Methoxybenzeneboro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Reactant for: Copper(I)-mediated cyanation Suzuki-Miyaura cross-coupling reactions Preparation of biologically and pharmacologically active molecules

Specifications

Synonyms

SY024837 | (3-formyl-4-methoxyphenyl)boronic acid | (3-formyl-4-methoxy-phenyl)boronic Acid | (3-formyl-4-methoxyphenyl)-boronic acid | AC-24808 | (3-formyl-4-methoxy-phenyl)boronic acid;3-Formyl-4-methoxyphenylboronic acid | 3-Formyl-4-Methoxybenzeneboro

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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)OC)C=O)(O)O
• IUPAC Name: (3-formyl-4-methoxyphenyl)boronic acid
• InChIKey: YJQDBKGGRPJSOI-UHFFFAOYSA-N
• INCHI: 1S/C8H9BO4/c1-13-8-3-2-7(9(11)12)4-6(8)5-10/h2-5,11-12H,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)OC)C=O)(O)O
• WGK Germany: 3
• UN Number: 3261
• Packing Group: II
• Molecular Weight: 179.97
• Reaxy-Rn: 7423998
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7423998&ln=

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: Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzaldehyde - Benzoyl - Phenol ether - Methoxybenzene - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organic salt - Organooxygen compound - Organoboron compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Aromatic homomonocyclic 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

• Melt Point(°C): 214-217°C
• Molecular Weight: 179.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.059 Da
• Monoisotopic Mass: 180.059 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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