2-{2,4,6-trioxo-3,5-bis[2-(prop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl}ethyl prop-2-enoate

• ChemBase ID: 151050
• Molecular Formular: C18H21N3O9
• Molecular Mass: 423.37404
• Monoisotopic Mass: 423.12777927
• SMILES: C=CC(=O)OCCn1c(=O)n(c(=O)n(c1=O)CCOC(=O)C=C)CCOC(=O)C=C
• Canonical SMILES: C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(c1=O)CCOC(=O)C=C
• InChI: InChI=1S/C18H21N3O9/c1-4-13(22)28-10-7-19-16(25)20(8-11-29-14(23)5-2)18(27)21(17(19)26)9-12-30-15(24)6-3/h4-6H,1-3,7-12H2
• InChIKey: YIJYFLXQHDOQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,4,6-trioxo-3,5-bis[2-(prop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl}ethyl prop-2-enoate
• IUPAC Traditional name: 2-{2,4,6-trioxo-3,5-bis[2-(prop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl}ethyl prop-2-enoate
• Synonyms: Tris[2-(acryloyloxy)ethyl] isocyanurate; (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tris(ethane-2,1-diyl) triacrylate; 三(2-丙烯酰氧乙基)异氰尿酸酯

Database IDs

• CAS Number: 67893-00-9; 40220-08-4
• EC Number: 254-843-6
• MDL Number: MFCD00080669
• PubChem SID: 24865459; 162245209
• PubChem CID: 170286

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8581657
• LogD (pH = 7.4): 1.8581657
• Log P: 1.8581657
• Molar Refractivity: 99.6924 cm^3
• Polarizability: 38.65842 Å^3
• Polar Surface Area: 139.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-53 °C(lit.)

Safety Information

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

Product Information

• Purity: 95+%
• Contains: 100 ppm monomethyl ether hydroquinone as inhibitor
• Empirical Formula (Hill Notation): C18H21N3O9

DETAILS

Sigma Aldrich - 407534

Packaging
250 g in glass bottle