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

• ChemBase ID: 41911
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: N1(C(=O)C=CC1=O)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H9NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h2-7H,1H3
• InChIKey: ISGBKWSEHGAUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-acetylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione; N-(4-Acetylphenyl)maleimide 98%; 1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione; 1-(4-Acetylphenyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole; 4-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)acetophenone; 4'-Maleimidoacetophenone; N-(4-Acetylphenyl)maleimide; N-(4-乙酰苯基)马来酰亚胺

Database IDs

• CAS Number: 1082-85-5
• EC Number: 214-106-1
• MDL Number: MFCD00014537
• Beilstein Number: 157371
• PubChem SID: 162046674
• PubChem CID: 70660

CALCULATED PROPERTIES

• Acid pKa: 15.981516
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8033783
• LogD (pH = 7.4): 0.8033791
• Log P: 0.8033791
• Molar Refractivity: 58.4285 cm^3
• Polarizability: 21.740715 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C; 154-158°C; 154-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 98%