1-propyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 151975
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: CCCN1C(=O)C=CC1=O
• Canonical SMILES: CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3
• InChIKey: DABFKTHTXOELJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-propylpyrrole-2,5-dione
• Synonyms: N-Propylmaleimide; 1-(n-Propyl)-1H-pyrrole-2,5-dione; N-(n-Propyl)maleimide; N-正丙基马来酰胺; N-正丙基马来酰亚胺

Database IDs

• CAS Number: 21746-40-7
• EC Number: 244-564-8
• MDL Number: MFCD00014541
• Beilstein Number: 1525008
• PubChem SID: 162246121; 24880054
• PubChem CID: 89033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46710348
• LogD (pH = 7.4): 0.46710348
• Log P: 0.46710348
• Molar Refractivity: 37.5207 cm^3
• Polarizability: 13.962659 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C
• Boiling Point: 97 °C/18 mmHg(lit.); 97°C/18mm
• Flash Point: 136.4 °F; 58 °C; 88°C(190°F)
• Density: 1.073; 1.112 g/mL at 25 °C(lit.)
• Refractive Index: 1.4800; n20/D 1.4760(lit.); n20/D 1.482

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 1993; UN2811
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 22-43; 25-37/38-41
• Safety Statements: 26-36/39-45; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H317; H301-H315-H335-H318
• GHS Precautionary statements: P280; P280D-P305+P351+P338-P309-P310
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 94%; 95%
• Grade: purum
• Empirical Formula (Hill Notation): C7H9NO2

DETAILS

Sigma Aldrich - 562807

Other Notes
Refrigerate
Packaging
5 g in glass bottle

Sigma Aldrich - 82363

Other Notes
Refrigerate