Description

5-(3-Phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione (CAS No. 1329658-14-1) is a high-purity organic compound with the molecular formula C₁₇H₈O₄. This specialized chemical features a benzofuran-1,3-dione core functionalized with a 3-phenylprop-2-ynoyl group, making it a valuable intermediate for synthetic organic chemistry and pharmaceutical research. The compound is characterized by its rigid aromatic structure and conjugated system, which may be exploited in the development of novel materials or bioactive molecules. Available in research quantities, this product is supplied with comprehensive analytical data including ¹H NMR, ¹³C NMR, and HPLC purity reports. Store in a cool, dry place protected from light to maintain stability.

Properties

• CAS Number: 1329658-14-1
• Complexity: 529
• IUPAC Name: 5-(3-phenylprop-2-ynoyl)isobenzofuran-1,3-dione
• InChI: InChI=1S/C17H8O4/c18-15(9-6-11-4-2-1-3-5-11)12-7-8-13-14(10-12)17(20)21-16(13)19/h1-5,7-8,10H
• InChI Key: PIJHMKDKKSQWJW-UHFFFAOYSA-N
• Exact Mass: 276.04225873
• Molecular Formula: C17H8O4
• Molecular Weight: 276.24
• SMILES: C1=CC=C(C=C1)C#CC(=O)C2=CC3=C(C=C2)C(=O)OC3=O
• Topological: 60.4
• Monoisotopic Mass: 276.04225873
• Synonyms: 5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione, 935-606-2, 1329658-14-1, 5-(3-Phenylpropioloyl)isobenzofuran-1,3-dione, 5-(1-Oxo-3-phenyl-2-propyn-1-yl)-1,3-isobenzofurandione, SCHEMBL2484619, PIJHMKDKKSQWJW-UHFFFAOYSA-N, DTXSID101338047, DB-185169

Application

This compound serves as a versatile building block in organic synthesis, particularly for the construction of complex heterocyclic systems. Researchers may employ it in the development of pharmaceutical candidates targeting inflammatory pathways or as a precursor for functional materials. Its unique structure makes it suitable for studying charge-transfer complexes in materials science applications. The phenylpropynoyl moiety offers potential for further derivatization through click chemistry or cross-coupling reactions.

Safety and Hazards

GHS Hazard Statements

• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (50%)
• Skin Sens. 1A (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (50%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.