ácido 9-fenantrenoborónico (contiene cantidades variables de anhídrido) - ≥97% , CAS No.68572-87-2

CAS: 68572-87-2 Cat. No.: P141330 Peso molecular: 222.05 Número EC: 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

Descripción general

Reactante implicado en la síntesis de: Grandes hidrocarburos aromáticos policíclicos (HAP); Benzo[g,h,i]perilenos ricos en electrones; Inhibidores de la proteína FLAP como agentes antiinflamatorios; Aminoisoquinolinonas como inhibidores selectivos de PARP-2 Reactivo implicado en reacciones de homoconjugación

Specifications

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488197721
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197721
• Sonrisas canónicas: 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
• Isómeros SMILES: B(C1=CC2=CC=CC=C2C3=CC=CC=C13)(O)O
• WGK Alemania: 3
• PubChem CID: 11775704
• Peso molecular: 222.05
• Reaxy-Rn: 2976312

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO
• Punto de fusión (°C): 165-170°C
• Peso molecular: 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

Referencias

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]