1,3-dibromo-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 77924
• Molecular Formular: C3HBr2N3O3
• Molecular Mass: 286.86634
• Monoisotopic Mass: 284.83846491
• SMILES: [nH]1c(=O)n(c(=O)n(c1=O)Br)Br
• Canonical SMILES: O=c1n(Br)c(=O)[nH]c(=O)n1Br
• InChI: InChI=1S/C3HBr2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)
• InChIKey: HHBCEKAWSILOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dibromo-1,3,5-triazinane-2,4,6-trione
• Synonyms: 1,3-Dibromo-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; Dibromoisocyanuric acid; Dibromoisocyanuric acid; Dibromoisocyanuric acid; 1,3-Dibromo-2,4,6-trioxo-1,3,5-triazinane; 1,3-Dibromo-1,3,5-triazinane-2,4,6-trione

Database IDs

• CAS Number: 15114-43-9
• MDL Number: MFCD00463941
• PubChem SID: 162042765
• PubChem CID: 192912

CALCULATED PROPERTIES

• Acid pKa: 5.3248987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39972627
• LogD (pH = 7.4): -0.91690016
• Log P: 0.78972304
• Molar Refractivity: 40.5982 cm^3
• Polarizability: 15.971138 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305-310 °C; 309°C

Safety Information

• Storage Warning: Oxidising Agent/Corrosive/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Oxidising (O)
• German water hazard class: 3
• Risk Statements: 8-22-31-34-50/53
• Safety Statements: 8-26-36/37/39-41-45-60-61
• GHS Pictograms: GHS03; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H314
• GHS Precautionary statements: P220-P280-P305 + P351 + P338-P310
• Supplemental Hazard Statements: Contact with acids liberates toxic gas.
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C3HBr2N3O3

DETAILS

Sigma Aldrich - 737135

Packaging
1, 5 g in glass bottle