3-Aminophenylboronic acid hydrochloride - ≥98%, used for 3-Aminophenylboronic acid hydrochloride was used as a key reagent used in the synthesis of the boronic acid ester starting material, which is subsequently converted to the cyclobutene precursor thro

CAS: 85006-23-1 Cat. No.: A101981 Molecular Weight: 173.41 EC Number: 285-052-4

GRADE & PURITY ≥98%

Synonyms

QBMHZZHJIBUPOX-UHFFFAOYSA-N | J-511717 | MFCD00191748 | A820364 | 3-Aminophenylboronic acid HCl | 3-Aminobenzeneboronic acid hydrochloride | SY067013 | Boronic acid, (3-aminophenyl)-, hydrochloride | 3-Aminophenylboronic acid hydrochloride, 98% | (3-amino

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Overview

3-Aminophenylboronic acid hydrochloride is a boronic acid derivative that is commonly used as a reagent in Suzuki-Miyaura coupling reactions, where it can be used to form C-C bonds by the reaction with aryl or vinyl halides. It can also be used in other cross-coupling reactions, such as copper-catalyzed coupling reactions, as well as in palladium-free cross-coupling reactions.

Specifications

Synonyms

QBMHZZHJIBUPOX-UHFFFAOYSA-N | J-511717 | MFCD00191748 | A820364 | 3-Aminophenylboronic acid HCl | 3-Aminobenzeneboronic acid hydrochloride | SY067013 | Boronic acid, (3-aminophenyl)-, hydrochloride | 3-Aminophenylboronic acid hydrochloride, 98% | (3-amino

Specifications & Purity

≥98%

Application

3-Aminophenylboronic acid hydrochloride was used as a key reagent used in the synthesis of the boronic acid ester starting material, which is subsequently converted to the cyclobutene precursor through a Heck coupling reaction. It is also used as a boroni

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193349
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193349
• Canonical Smiles: B(C1=CC(=CC=C1)N)(O)O.Cl
• IUPAC Name: (3-aminophenyl)boronic acid;hydrochloride
• InChIKey: QBMHZZHJIBUPOX-UHFFFAOYSA-N
• INCHI: 1S/C6H8BNO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H
• Isomeric SMILES: B(C1=CC(=CC=C1)N)(O)O.Cl
• WGK Germany: 3
• Molecular Weight: 173.41
• Reaxy-Rn: 9284906
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9284906&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Boronic acids Organic metalloid salts Primary amines Organopnictogen compounds Organoboron compounds Organic oxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organic salt - Primary amine - Organonitrogen compound - Organoboron compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

• Sensitivity: Hygroscopic
• Melt Point(°C): >300℃
• Molecular Weight: 173.410 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.041 Da
• Monoisotopic Mass: 173.041 Da
• Topological Polar Surface Area: 66.500 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: 2

XLogP3

References

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