4-Phenylethynylphthalic Anhydride (4-PEPA) - ≥99.5% , CAS No.119389-05-8

CAS: 119389-05-8 Cat. No.: P1507238 Molecular Weight: 248.24 EC Number: 601-604-2

GRADE & PURITY ≥99.5%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥99.5%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: O=C1OC(=O)C2=C1C=CC(=C2)C#CC1=CC=CC=C1
• IUPAC Name: 5-(Phenylethynyl)-2-benzofuran-1,3-dione
• InChIKey: UPGRRPUXXWPEMV-UHFFFAOYSA-N
• INCHI: 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
• Isomeric SMILES: C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(=O)OC3=O
• Molecular Weight: 248.24
• Reaxy-Rn: 9631246

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Boil Point(°C): 466.9°C at 760 mmHg
• Melt Point(°C): 149-154℃

References

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]