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

• ChemBase ID: 68520
• Molecular Formular: C4HBr2NO2
• Molecular Mass: 254.86424
• Monoisotopic Mass: 252.83740228
• SMILES: N1C(=O)C(=C(C1=O)Br)Br
• Canonical SMILES: O=C1NC(=O)C(=C1Br)Br
• InChI: InChI=1S/C4HBr2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9)
• InChIKey: BIKSKRPHKQWJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dibromo-1H-pyrrole-2,5-dione
• Synonyms: 3,4-Dibromo-1H-pyrrole-2,5-dione; 3,4-Dibromopyrrole-2,5-dione; 2,3-Dibromomaleimide; 3,4-二溴吡咯-2,5-二酮; 2,3-二溴马来酰亚胺

Database IDs

• CAS Number: 1122-10-7
• MDL Number: MFCD00185696
• PubChem SID: 162034251; 24879339
• PubChem CID: 14279

CALCULATED PROPERTIES

• Acid pKa: 6.6201506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44004878
• LogD (pH = 7.4): -0.3462838
• Log P: 0.4714176
• Molar Refractivity: 38.57 cm^3
• Polarizability: 14.752275 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-231 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: ON5100000
• 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
• TSCA Listed: false
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C4HBr2NO2

DETAILS

Sigma Aldrich - 553603

Packaging
5 g in glass bottle