9-Phenanthreneboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.68572-87-2

CAS: 68572-87-2 Cat. No.: P141330 Molecular Weight: 222.05 EC Number: 627-783-7 PubChem CID: 11775704

GRADE & PURITY ≥97%

Synonyms

9-BAPA | AM20060975 | 2-Nitro-4-aminoaniline | HMS3412M19 | NaBF4 | AS-15952 | Phenanthren-9-ylboronic Acid | EN300-7383692 | CCG-222445 | JCDAUYWOHOLVMH-UHFFFAOYSA-N | Boronic acid, 9-phenanthrenyl- | Phenanthrene-9-boronic acid | BCP22764 | DTXSID804723

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant involved in the synthesis of: Large polycyclic aromatic hydrocarbons (PAHs); Electron rich benzo[g,h,i]perylenes; FLAP protein inhibitors as antiinflammatory agents; Aminoisoquinolinones as PARP-2 selective inhibitors Reactant involved in homocoupling reactions

Specifications

Synonyms

9-BAPA | AM20060975 | 2-Nitro-4-aminoaniline | HMS3412M19 | NaBF4 | AS-15952 | Phenanthren-9-ylboronic Acid | EN300-7383692 | CCG-222445 | JCDAUYWOHOLVMH-UHFFFAOYSA-N | Boronic acid, 9-phenanthrenyl- | Phenanthrene-9-boronic acid | BCP22764 | DTXSID804723

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197721
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197721
• Canonical Smiles: B(C1=CC2=CC=CC=C2C3=CC=CC=C13)(O)O
• IUPAC Name: phenanthren-9-ylboronic acid
• InChIKey: JCDAUYWOHOLVMH-UHFFFAOYSA-N
• INCHI: 1S/C14H11BO2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,16-17H
• Isomeric SMILES: B(C1=CC2=CC=CC=C2C3=CC=CC=C13)(O)O
• WGK Germany: 3
• PubChem CID: 11775704
• Molecular Weight: 222.05
• Reaxy-Rn: 2976312

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenes Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Naphthalene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Melt Point(°C): 165-170°C
• Molecular Weight: 222.050 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.085 Da
• Monoisotopic Mass: 222.085 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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. Jinpeng Liang, Zhigang Shen, Haijun Xiao, Yanan Qin, Nan Sun, Danli Nie, Yuxiang Xie, Liping Yang, Baoqing Shentu, Xinming Pu.  (2025)  Terminal Modification of Poly(Ethylene Furanoate) With Polycyclic Aromatic Hydrocarbons (PAHs): Leveraging π–π Interactions and Plasticization for Properties Enhancement.  POLYMER ENGINEERING AND SCIENCE,      [PMID:] [10.1002/pen.70059]