1-(2H5)ethyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 136516
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: CCN1C(=O)C=CC1=O
• Canonical SMILES: CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
• InChIKey: HDFGOPSGAURCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)ethyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(^2H₅)ethylpyrrole-2,5-dione
• Synonyms: NEM (ethyl-d5); N-Ethyl-d5-maleimide

Database IDs

• MDL Number: MFCD06658755
• PubChem SID: 162230786
• PubChem CID: 71309877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.055418905
• LogD (pH = 7.4): -0.055418905
• Log P: -0.055418905
• Molar Refractivity: 32.9967 cm^3
• Polarizability: 12.134697 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.)
• Flash Point: 163.4 °F; 73 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-28-34-43
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H312-H314-H334
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2928 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 130.11 by atom % calculation
• Empirical Formula (Hill Notation): C6D5H2NO2

DETAILS

Sigma Aldrich - 692905

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.