2,5-dioxopyrrolidin-1-yl prop-2-en-1-yl carbonate

• ChemBase ID: 144530
• Molecular Formular: C8H9NO5
• Molecular Mass: 199.16076
• Monoisotopic Mass: 199.04807239
• SMILES: C=CCOC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: C=CCOC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C8H9NO5/c1-2-5-13-8(12)14-9-6(10)3-4-7(9)11/h2H,1,3-5H2
• InChIKey: OIXALTPBNZNFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl prop-2-en-1-yl carbonate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl prop-2-en-1-yl carbonate
• Synonyms: N-(Allyloxycarbonyloxy)succinimide

Database IDs

• CAS Number: 135544-68-2
• MDL Number: MFCD02684388
• PubChem SID: 162238742
• PubChem CID: 11788855

CALCULATED PROPERTIES

• Acid pKa: 17.634151
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49678063
• LogD (pH = 7.4): 0.49678063
• Log P: 0.49678063
• Molar Refractivity: 43.9838 cm^3
• Polarizability: 17.443062 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 117 °C; 242.6 °F
• Density: 1.287 g/mL at 25 °C
• Refractive Index: n20/D 1.482

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H9NO5

DETAILS

Sigma Aldrich - 738158

Packaging
5, 25 g in glass bottle