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

• ChemBase ID: 139605
• Molecular Formular: C5H3Br2NO2
• Molecular Mass: 268.89082
• Monoisotopic Mass: 266.85305234
• SMILES: CN1C(=O)C(=C(C1=O)Br)Br
• Canonical SMILES: O=C1N(C)C(=O)C(=C1Br)Br
• InChI: InChI=1S/C5H3Br2NO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3
• InChIKey: CKITYUQKOJMMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dibromo-1-methylpyrrole-2,5-dione
• Synonyms: 2,3-Dibromo-N-methylmaleimide; 2,3-二溴-N-甲基马来酰亚胺

Database IDs

• CAS Number: 3005-27-4
• MDL Number: MFCD00102284
• PubChem SID: 24881339; 162233853
• PubChem CID: 18155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6950937
• LogD (pH = 7.4): 0.6950937
• Log P: 0.6950937
• Molar Refractivity: 43.4667 cm^3
• Polarizability: 16.478638 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C(lit.)

Safety Information

• RTECS: ON5125000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H3Br2NO2

DETAILS

Sigma Aldrich - 595934

Packaging
1, 5 g in glass bottle