1-(4-ethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61254
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(C(=O)C=CC1=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H11NO2/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12(13)15/h3-8H,2H2,1H3
• InChIKey: FHVHFKZQDVQILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-ethylphenyl)pyrrole-2,5-dione
• Synonyms: N-(4-Ethylphenyl)maleimide; 1-(4-Ethylphenyl)-1H-pyrrole-2,5-dione; N-(4-Ethylphenyl)maleimide; 1-(4-Ethylphenyl)-1H-pyrrole-2,5-dione; N-(4-乙基苯基)马来酰亚胺

Database IDs

• CAS Number: 76620-00-3
• MDL Number: MFCD00014538
• Beilstein Number: 7022079
• PubChem SID: 162026995
• PubChem CID: 522624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2037208
• LogD (pH = 7.4): 2.2037215
• Log P: 2.2037218
• Molar Refractivity: 57.6679 cm^3
• Polarizability: 21.590586 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98+%