2,5-dioxopyrrolidin-1-yl benzoate

• ChemBase ID: 300171
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1ccc(cc1)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(c1ccccc1)ON1C(=O)CCC1=O
• InChI: InChI=1S/C11H9NO4/c13-9-6-7-10(14)12(9)16-11(15)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: BVUOEDOMUOJKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl benzoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl benzoate
• Synonyms: Bz-OSu; Benzoic acid N-hydroxysuccinimide ester; N-(Benzoyloxy)succinimide

Database IDs

• CAS Number: 23405-15-4
• MDL Number: MFCD00078953

CALCULATED PROPERTIES

• Acid pKa: 17.697298
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2004141
• LogD (pH = 7.4): 1.2004141
• Log P: 1.2004141
• Molar Refractivity: 53.868 cm^3
• Polarizability: 20.900356 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%