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

• ChemBase ID: 126986
• Molecular Formular: C3HCl2N3O3
• Molecular Mass: 197.96434
• Monoisotopic Mass: 196.93949627
• SMILES: Cln1c(=O)[nH]c(=O)n(Cl)c1=O
• Canonical SMILES: O=c1n(Cl)c(=O)[nH]c(=O)n1Cl
• InChI: InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)
• InChIKey: CEJLBZWIKQJOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: dichloroisocyanuric acid
• Synonyms: Dichloroisocyanuric acid

Database IDs

• CAS Number: 2782-57-2
• PubChem SID: 162221309
• PubChem CID: 16726
• Chemspider ID: 15857
• KEGG ID: D08650
• Wikipedia Title: Dichloroisocyanuric_acid

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

• Melting Point: 225 °C
• Density: 2.2 g/cm^3