sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate dihydrate

• ChemBase ID: 152561
• Molecular Formular: C3H4Cl2N3NaO5
• Molecular Mass: 255.97673
• Monoisotopic Mass: 254.94256988
• SMILES: c1(nc(=O)n(c(=O)n1Cl)Cl)[O-].O.O.[Na+]
• Canonical SMILES: [O-]c1nc(=O)n(c(=O)n1Cl)Cl.O.O.[Na+]
• InChI: InChI=1S/C3HCl2N3O3.Na.2H2O/c4-7-1(9)6-2(10)8(5)3(7)11;;;/h(H,6,9,10);;2*1H2/q;+1;;/p-1
• InChIKey: PYILKOIEIHHYGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate dihydrate
• IUPAC Traditional name: sodium 1,5-dichloro-4,6-dioxo-1,3,5-triazin-2-olate dihydrate
• Synonyms: Dichloroisocyanuric acid sodium salt dihydrate; Sodium dichloroisocyanurate dihydrate; 二氯异腈脲酸 钠盐 二水合物; 二氯异氰尿酸钠 二水合物

Database IDs

• CAS Number: 51580-86-0
• EC Number: 220-767-7
• MDL Number: MFCD00149404
• PubChem SID: 162246706; 24862054
• PubChem CID: 23667638

CALCULATED PROPERTIES

• Acid pKa: 4.644871
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.053842764
• LogD (pH = 7.4): -1.8312794
• Log P: 0.8571183
• Molar Refractivity: 46.2724 cm^3
• Polarizability: 13.3519335 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ1910000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-31-36/37-50/53
• Safety Statements: 8-26-41-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3
• Supplemental Hazard Statements: Contact with acids liberates toxic gas.

Product Information

• Purity: ≥98.0% (AT)
• Impurities: ~0.5% free chloride
• Empirical Formula (Hill Notation): C3Cl2N3NaO3 · 2H2O

DETAILS

Sigma Aldrich - 35915

Application
Calibration substance for the photometric determination of active chlorine. Guidelines for the analysis of waste water and surface water, Part 1; 28/3; Federal Department of Home Affairs 1982.
Packaging
1 kg in poly bottle
50, 250 g in poly bottle