3-Aminophenylboronic acid pinacol ester - ≥97% , CAS No.210907-84-9

CAS: 210907-84-9 Cat. No.: A119987 Molecular Weight: 219.09 EC Number: 626-895-3

GRADE & PURITY ≥97%

Synonyms

DTXSID30370425 | 2-(3-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 3-Aminophenylboronic acid pinacol ester | 3-aminobenzeneboronic acid pinacol ester | 3-AMINOBENZENEBORONIC ACID PINACOL ESTER, 97% | BCP24976 | 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXA

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID30370425 | 2-(3-Aminophenyl)-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | 3-Aminophenylboronic acid pinacol ester | 3-aminobenzeneboronic acid pinacol ester | 3-AMINOBENZENEBORONIC ACID PINACOL ESTER, 97% | BCP24976 | 3-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXA

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 488192633
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192633
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N
• IUPAC Name: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• InChIKey: YMXIIVIQLHYKOT-UHFFFAOYSA-N
• INCHI: 1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,14H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N
• WGK Germany: 3
• Molecular Weight: 219.09
• Reaxy-Rn: 9049518
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9049518&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: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Primary amines Organopnictogen compounds Organooxygen compounds Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Amine - Organic salt - Primary amine - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic 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

• Solubility: Very soluble in Methanol
• Sensitivity: air sensitive
• Melt Point(°C): 90-94°C
• Molecular Weight: 219.090 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 219.143 Da
• Monoisotopic Mass: 219.143 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• 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. Jinyu Xie, Kai Gu, Yan Zhao, Jinrong Yao, Xin Chen, Zhengzhong Shao.  (2022)  Enhancement of the Mechanical Properties of Poly(lactic acid)/Epoxidized Soybean Oil Blends by the Addition of 3-Aminophenylboronic Acid.  ACS Omega,      [PMID:35664619] [10.1021/acsomega.2c01102]