tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 140240
• Molecular Formular: C9H15N3O6
• Molecular Mass: 261.2319
• Monoisotopic Mass: 261.09608522
• SMILES: C(CO)n1c(=O)n(c(=O)n(c1=O)CCO)CCO
• Canonical SMILES: OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO
• InChI: InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2
• InChIKey: BPXVHIRIPLPOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
• Synonyms: 1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; 1,3,5-Tris(2-hydroxyethyl)isocyanurate; 1,3,5-Tris(2-hydroxyethyl)cyanuric acid; 1,3,5-三(2-羟乙基)-1,3,5-三嗪-2,4,6(1H,3H,5H)-三酮; 1,3,5-三(2-羟乙基)异氰尿酸酯; 1,3,5-三(2-羟乙基)氰尿酸

Database IDs

• CAS Number: 839-90-7
• EC Number: 212-660-9
• MDL Number: MFCD00003549
• PubChem SID: 162234484; 24858705
• PubChem CID: 13286

CALCULATED PROPERTIES

• Polarizability: 22.426952 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.072558
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4340894
• LogD (pH = 7.4): -2.4340894
• Log P: -2.4340894
• Molar Refractivity: 58.2948 cm^3

PROPERTIES

Physical Property

• Melting Point: 136-140 °C(lit.); 136-140°C
• Flash Point: 241 °C; 465.8 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H15N3O6

DETAILS

Sigma Aldrich - 309001

Packaging
50, 250 g in poly bottle