1-benzyl-3,4-dibromo-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 144622
• Molecular Formular: C11H7Br2NO2
• Molecular Mass: 344.98678
• Monoisotopic Mass: 342.88435247
• SMILES: c1ccc(cc1)CN1C(=O)C(=C(C1=O)Br)Br
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C(=C1Br)Br
• InChI: InChI=1S/C11H7Br2NO2/c12-8-9(13)11(16)14(10(8)15)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: DZYLZHRCCNTQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,4-dibromo-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-benzyl-3,4-dibromopyrrole-2,5-dione
• Synonyms: 1-Benzyl-3,4-dibromo-pyrrole-2,5-dione; N-Benzyl-2,3-dibromomaleimide; 1-苄基-3,4-二溴-吡咯-2,5-二酮; N-苄基-2,3-二溴马来酰亚胺

Database IDs

• CAS Number: 91026-00-5
• MDL Number: MFCD03427193
• PubChem SID: 24879697; 162238834
• PubChem CID: 3457221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4195669
• LogD (pH = 7.4): 2.4195669
• Log P: 2.4195669
• Molar Refractivity: 68.0793 cm^3
• Polarizability: 25.615705 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7Br2NO2

DETAILS

Sigma Aldrich - 557781

Packaging
5 g in glass bottle