1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 91536
• Molecular Formular: C14H8N2O4
• Molecular Mass: 268.22432
• Monoisotopic Mass: 268.04840675
• SMILES: N1(c2cccc(c2)N2C(=O)C=CC2=O)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C14H8N2O4/c17-11-4-5-12(18)15(11)9-2-1-3-10(8-9)16-13(19)6-7-14(16)20/h1-8H
• InChIKey: IPJGAEWUPXWFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[3-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
• Synonyms: 1,1'-Benzene-1,3-diylbis(1H-pyrrole-2,5-dione), 1,1'-Benzene-1,3-diylbis(2,5-dihydro-2,5-dioxo-1H-pyrrole); N,N'-Benzene-1,3-dimaleimide 97%; N,N′-(1,3-Phenylene)dimaleimide; N,N′-(1,3-亚苯基)二马来酰亚胺

Database IDs

• CAS Number: 3006-93-7
• EC Number: 221-112-8
• MDL Number: MFCD00022569
• PubChem SID: 24849871; 162078235
• PubChem CID: 18156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5182157
• LogD (pH = 7.4): 0.5182173
• Log P: 0.5182174
• Molar Refractivity: 69.9934 cm^3
• Polarizability: 25.715872 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201 °C(lit.); 198-201°C

Safety Information

• Storage Warning: Very Toxic/Harmful
• RTECS: ON6125000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 27-28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H330
• GHS Precautionary statements: P260-P280-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H8N2O4

DETAILS

Sigma Aldrich - 160458

Packaging
100 g in glass bottle