1,3-dichloro-1,3,5-triazinane-2,4,6-trione potassium

• ChemBase ID: 111213
• Molecular Formular: C3HCl2KN3O3
• Molecular Mass: 237.06264
• Monoisotopic Mass: 235.90320295
• SMILES: [K].Cln1c(=O)[nH]c(=O)n(Cl)c1=O
• Canonical SMILES: O=c1n(Cl)c(=O)[nH]c(=O)n1Cl.[K]
• InChI: InChI=1S/C3HCl2N3O3.K/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10)
• InChIKey: UGLFQJOXHCQGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-1,3,5-triazinane-2,4,6-trione potassium
• IUPAC Traditional name: dichloroisocyanuric acid potassium ion
• Synonyms: POTASSIUM DICHLOROISOCYANURATE

Database IDs

• CAS Number: 2244-21-5
• EC Number: 218-828-8
• PubChem SID: 162096724
• PubChem CID: 24197163

CALCULATED PROPERTIES

• Acid pKa: 5.074802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06110595
• LogD (pH = 7.4): -1.3047081
• Log P: 0.4896175
• Molar Refractivity: 35.4004 cm^3
• Polarizability: 13.511666 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.25 g/ml

Safety Information

• RTECS: XZ1850000
• European Hazard Symbols: Oxidising (O); Harmful (Xn)
• Risk Statements: R:8-22-31-36/37-50/53
• Safety Statements: S:8-26-41-60-61

DETAILS

MP Biomedicals - 05218189

MP Biomedicals Rare Chemical collection