4-Phenylethynylphthalic Anhydride (4-PEPA) - ≥98%(HPLC) , CAS No.119389-05-8

CAS: 119389-05-8 Cat. No.: P160202 Peso molecular: 248.24 Número EC: 601-604-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

5-(Phenylethynyl)isobenzofuran-1,3-dione | 4-Phenylethynylphthalic Anhydride | 1,3-Isobenzofurandione, 5-(2-phenylethynyl)-4-PEPA | 4-phenylethynylphthalicanhydride | 4-phenylethynyl phthalic anhydride | 5-(2-phenylethynyl)-2-benzofuran-1,3-dione | DTXSID

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

5-(Phenylethynyl)isobenzofuran-1, 3-dione | 4-Phenylethynylphthalic Anhydride | 1, 3-Isobenzofurandione, 5-(2-phenylethynyl)-4-PEPA | 4-phenylethynylphthalicanhydride | 4-phenylethynyl phthalic anhydride | 5-(2-phenylethynyl)-2-benzofuran-1, 3-dione | DTXSID

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504765940
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765940
• Sonrisas canónicas: C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(=O)OC3=O
• IUPAC Name: 5-(2-phenylethynyl)-2-benzofuran-1,3-dione
• InChIKey: UPGRRPUXXWPEMV-UHFFFAOYSA-N
• INCHI: 1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H
• Isómeros SMILES: C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(=O)OC3=O
• Peso molecular: 248.24
• Reaxy-Rn: 9631246

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Isobenzofuranones Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
• 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

• Solubilidad: Solubility in water: Practically insoluble
• Sensibilidad: Hygroscopic
• Punto de ebullición (°C): 466.9°C at 760 mmHg
• Punto de fusión (°C): 149-154℃
• Peso molecular: 248.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 248.047 Da
• Monoisotopic Mass: 248.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 447.000
• 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

Referencias

1. Lixue Zhu, Zilong Zheng, Wenhan Xu, Yadong Tang, Hongyan Yao, Yunhe Zhang, Zhenhua Jiang.  (2022)  Optimizing high-temperature capacitive energy storage performance by constructing crosslinked structure in self-crosslinkable polyetherimides.  Materials Today Energy,      [PMID:] [10.1016/j.mtener.2022.101145]

2. Kaiyuan You, Hongyan Yao, Yunhe Zhang, Yu Liu, Shanyou Liu, Ying Song, Shaowei Guan.  (2015)  Phenylethynyl- and naphthylethynyl-terminated hyperbranched polyimides with low melt viscosity.  HIGH PERFORMANCE POLYMERS,      [PMID:] [10.1177/0954008315570398]

3. Yingying Zheng, Weihao Dai, Jian Wang, Yifei Zhang, Biyun Peng, Fangfang Wu, Yunchuan Xie, Sen Liang, Di Zhou.  (2025)  Spatial-conformational locking of π-conjugated pathways enables 150–200 °C polyimides capacitive energy storage.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.171928]