sodium 3,5-dichloro-2,4,6-trioxo-1,3,5-triazinan-1-ide

• ChemBase ID: 129517
• Molecular Formular: C3Cl2N3NaO3
• Molecular Mass: 219.94617
• Monoisotopic Mass: 218.92144052
• SMILES: [Na+].Cln1c(=O)[n-]c(=O)n(Cl)c1=O
• Canonical SMILES: O=c1n(Cl)c(=O)[n-]c(=O)n1Cl.[Na+]
• InChI: InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1
• InChIKey: MSFGZHUJTJBYFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-dichloro-2,4,6-trioxo-1,3,5-triazinan-1-ide
• IUPAC Traditional name: sodium 3,5-dichloro-2,4,6-trioxo-1,3,5-triazinan-1-ide
• Synonyms: Sodium dichloroisocyanurate; Sodium dichloroisocyanurate; 1,3-Dichloro-6-hydroxy-1,3,5-triazine-2,4-dione sodium salt; Dichloroisocyanuric acid sodium salt; 二氯异氰尿酸钠

Database IDs

• CAS Number: 2893-78-9
• EC Number: 220-767-7
• MDL Number: MFCD00006036
• Beilstein Number: 4056155
• PubChem SID: 162223809
• PubChem CID: 517121
• Chemspider ID: 451165
• Wikipedia Title: Sodium_dichloroisocyanurate

CALCULATED PROPERTIES

• Molar Refractivity: 34.6004 cm^3
• Polarizability: 13.225742 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.074802
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06110595
• LogD (pH = 7.4): -1.3047081
• Log P: 0.4896175

PROPERTIES

Physical Property

• Solubility: 0.5 g/100 mL (30 °C) in acetone; 22.7 g/100 mL (25 °C) in water
• Apperance: white, crystalline powder
• Melting Point: 225 °C; ca 250°C dec.
• Density: 0.7 g/cm3 (as granules)
• pKa: 6.2-6.8
• Odor: chlorine-like

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XZ1900000
• European Hazard Symbols: Explosive (E); Nature polluting (N); Oxidising (O); X
• UN Number: UN2465
• Hazard Class: 5.1
• Packing Group: II
• Risk Statements: 2-8-22-31-36/37-50/53
• Safety Statements: 8-26-41-45-60-61; R
• TSCA Listed: 是
• GHS Pictograms: GHS01; GHS03; GHS07; GHS09
• GHS Hazard statements: H200-H272-H400-H410-H302-H319-H335
• GHS Precautionary statements: P221-P305+P351+P338-P373-P401A-P405-P501A

Product Information

• Purity: 97% (dry wt.), water <3%

REFERENCES

• Reagent for N-chlorination of primary and secondary amines, particularly useful for chlorination of hindered amines: Synth. Commun., 18, 2135 (1988).