Description

1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate (CAS No. 58585-84-5) is a high-purity organic compound with the molecular formula C₁₅H₉NO₄. This specialized chemical, also known by its IUPAC name (1,3-dioxoisoindol-2-yl) benzoate, is a benzoate ester derivative of isoindoline-1,3-dione. Its unique molecular structure makes it a valuable intermediate in organic synthesis and pharmaceutical research. The compound is characterized by its white to off-white crystalline appearance and is supplied with detailed analytical data including HPLC, GC-MS, and NMR spectra to ensure quality and consistency. Suitable for research and development applications, this product is packaged under inert conditions to maintain stability and purity.

Properties

• CAS Number: 58585-84-5
• Complexity: 404
• IUPAC Name: (1,3-dioxoisoindolin-2-yl) benzoate
• InChI: InChI=1S/C15H9NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h1-9H
• InChI Key: PSXVVEFTUBMHJR-UHFFFAOYSA-N
• Exact Mass: 267.05315777
• Molecular Formula: C15H9NO4
• Molecular Weight: 267.24
• SMILES: C1=CC=C(C=C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
• Topological: 63.7
• Monoisotopic Mass: 267.05315777
• Synonyms: 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate, 896-492-7, 58585-84-5, 1H-Isoindole-1,3(2H)-dione, 2-(benzoyloxy)-, 1,3-Dioxoisoindolin-2-yl benzoate, N-benzoyloxyphthalimide, 2-(benzoyloxy)-1H-isoindole-1,3(2H)-dione, (1,3-dioxoisoindol-2-yl) Benzoate, 2-[(phenylcarbonyl)oxy]-1H-isoindole-1,3(2H)-dione, Oprea1_098127, SCHEMBL491136, DTXSID30355151, MFCD00585554, STK067378, AKOS003288789, 1,3-dioxobenzo[c]azolin-2-yl benzoate, ST50617704, F71367, EN300-6513317, SR-01000201891, SR-01000201891-1

Application

1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate is primarily used as a key intermediate in the synthesis of pharmaceuticals and fine chemicals. Its reactive ester group makes it valuable for coupling reactions in peptide and heterocyclic chemistry. Researchers also utilize this compound in the development of novel organic materials and as a precursor for bioactive molecules. Its stability and well-defined structure make it suitable for mechanistic studies in organic chemistry.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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