9,9-Dioctylfluorene-2,7-diboronic acid bis(1,3-propanediol) ester - ≥97% , CAS No.317802-08-7

CAS: 317802-08-7 Cat. No.: D169527 Peso molecular: 558.41 Número EC: 966-775-0

GRADE & PURITY ≥97%

Synonyms

2,2'-(9,9-dioctyl-9h-fluorene-2,7-diyl)bis(1,3,2-dioxaborinane) | SCHEMBL793599 | 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctyl-fluoren-2-yl]-1,3,2-dioxaborinane | 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane | 9,9-Dioctylfluor

Storage

Room temperature

Shipped In

Normal

Descripción general

Application:

It′s an aryl boronate ester. Arylboronic acids may be prepared by hydrolysis of boronate esters, and consequently many other boronic acid derivatives (e.g., organotrifluoroborates) are derived.

Specifications

Sinónimos

2, 2'-(9, 9-dioctyl-9h-fluorene-2, 7-diyl)bis(1, 3, 2-dioxaborinane) | SCHEMBL793599 | 2-[7-(1, 3, 2-dioxaborinan-2-yl)-9, 9-dioctyl-fluoren-2-yl]-1, 3, 2-dioxaborinane | 2-[7-(1, 3, 2-dioxaborinan-2-yl)-9, 9-dioctylfluoren-2-yl]-1, 3, 2-dioxaborinane | 9, 9-Dioctylfluor

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488194842
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194842
• Sonrisas canónicas: B1(OCCCO1)C2=CC3=C(C=C2)C4=C(C3(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OCCCO5
• IUPAC Name: 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane
• InChIKey: KAYXDWIILRESPY-UHFFFAOYSA-N
• INCHI: 1S/C35H52B2O4/c1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37/h17-20,27-28H,3-16,21-26H2,1-2H3
• Isómeros SMILES: B1(OCCCO1)C2=CC3=C(C=C2)C4=C(C3(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OCCCO5
• WGK Alemania: 3
• Peso molecular: 558.41
• Reaxy-Rn: 9310339
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9310339&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 126-130 °C (lit.)
• Peso molecular: 558.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 558.405 Da
• Monoisotopic Mass: 558.405 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 665.000
• 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. Huiqian Yang, Min Wang, Tingting Yang, Chunxia Li, Aifeng Li, Jinsheng Zhao.  (2023)  Noble-Metal-Free Cu-N/C Supramolecular Catalyst for Highly Efficient Oxygen Reduction Reaction in Neutral Conditions.  International Journal of Electrochemical Science,      [PMID:] [10.20964/2022.04.22]