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

• ChemBase ID: 126781
• Molecular Formular: C3H3N3O3
• Molecular Mass: 129.07422
• Monoisotopic Mass: 129.01744097
• SMILES: O=c1[nH]c(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
• InChIKey: ZFSLODLOARCGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: isocyanuric acid
• Synonyms: 1,3,5-Triazinetriol; s-Triazinetriol; 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione; s-Triazinetrione; Tricarbimide; Isocyanuric acid; Seudocyanuric acid; Cyanuric acid; 1,3,5-Triazine-2,4,6-triol; 2,4,6-Trihydroxy-1,3,5-triazine; Cyanuric acid; 1,3,5-三嗪-2,4,6-三醇; 2,4,6-三羟基-1,3,5-三嗪; 三聚氰酸

Database IDs

• CAS Number: 108-80-5
• EC Number: 203-618-0
• MDL Number: MFCD00082990
• Beilstein Number: 126982
• PubChem SID: 24851182; 162221109
• PubChem CID: 7956
• CHEBI ID: 17696
• CHEMBL: 243087
• Chemspider ID: 7668
• KEGG ID: C06554
• Wikipedia Title: Cyanuric_acid

CALCULATED PROPERTIES

• Acid pKa: 7.547671
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0386415
• LogD (pH = 7.4): -1.2648189
• Log P: -1.0348117
• Molar Refractivity: 24.7278 cm^3
• Polarizability: 9.521282 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.27 g/100 ml (25 oC) in water
• Apperance: white crystalline powder
• Melting Point: >360 °C(lit.); decomp. 320–360 oC
• Density: 2.5 g/cm^3

Safety Information

• RTECS: XZ1800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); ≥98.0% (T); 98%
• Grade: analytical standard; purum
• Empirical Formula (Hill Notation): C3H3N3O3

DETAILS

Sigma Aldrich - 185809

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 16614

Protocols & Applications
Melamine and Related Compounds in Dog Food Using GC-MS