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

• ChemBase ID: 57863
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: C1=CC(=O)N(C1=O)c1ccc(cc1)Br
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)Br
• InChI: InChI=1S/C10H6BrNO2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-6H
• InChIKey: FECSFBYOMHWJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-bromophenyl)pyrrole-2,5-dione
• Synonyms: N-(4-Bromophenyl)maleimide 98%; 1-(4-Bromophenyl)-1H-pyrrole-2,5-dione; 1-(4-Bromophenyl)-1H-pyrrole-2,5-dione; N-(4-Bromophenyl)maleimide; N-(4-溴苯基)马来酰亚胺

Database IDs

• CAS Number: 13380-67-1
• MDL Number: MFCD00030664
• Beilstein Number: 513122
• PubChem SID: 162062626
• PubChem CID: 123301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0144835
• LogD (pH = 7.4): 2.0144842
• Log P: 2.0144842
• Molar Refractivity: 55.6485 cm^3
• Polarizability: 20.873177 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-124°C; 127-131°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%