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

• ChemBase ID: 129973
• Molecular Formular: C3Br3N3O3
• Molecular Mass: 365.7624
• Monoisotopic Mass: 362.74897688
• SMILES: c1(=O)n(c(=O)n(c(=O)n1Br)Br)Br
• Canonical SMILES: O=c1n(Br)c(=O)n(c(=O)n1Br)Br
• InChI: InChI=1S/C3Br3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
• InChIKey: ZKWDCFPLNQTHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribromo-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: tribromoisocyanuric acid
• Synonyms: TBCA; 1,3,5-tribromo-1,3,5-triazine; -2,4,6(1H,3H,5H)-trione; Tribromoisocyanuric acid

Database IDs

• CAS Number: 17497-85-7
• PubChem SID: 162224259
• PubChem CID: 9863943
• Wikipedia Title: Tribromoisocyanuric_acid

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7019905
• LogD (pH = 7.4): 1.7019905
• Log P: 1.7019905
• Molar Refractivity: 48.5334 cm^3
• Polarizability: 19.243328 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in sulfuric acid
• Apperance: colourless solid
• Boiling Point: decomp.
• Flash Point: NA

Safety Information

• Main Hazard: lung irritant