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

• ChemBase ID: 140694
• Molecular Formular: C12H15Br6N3O3
• Molecular Mass: 728.6898
• Monoisotopic Mass: 722.62136336
• SMILES: C(C(CBr)Br)n1c(=O)n(c(=O)n(c1=O)CC(CBr)Br)CC(CBr)Br
• Canonical SMILES: BrCC(Cn1c(=O)n(CC(CBr)Br)c(=O)n(c1=O)CC(CBr)Br)Br
• InChI: InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2
• InChIKey: NZUPFZNVGSWLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione
• Synonyms: Isocyanuric acid tris(2,3-dibromopropyl) ester; Hexahydro-1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6-trione; Tris(2,3-dibromopropyl) isocyanurate; 六氢-1,3,5-三(2,3-二溴丙基)-1,3,5-三嗪-2,4,6-三酮; 三(2,3-二溴丙基)异氰脲酸酯

Database IDs

• CAS Number: 52434-90-9
• EC Number: 257-913-4
• MDL Number: MFCD00010290
• PubChem SID: 162234935; 24856185
• PubChem CID: 103634

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.915428
• LogD (pH = 7.4): 4.915428
• Log P: 4.915428
• Molar Refractivity: 112.3893 cm^3
• Polarizability: 44.125164 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15Br6N3O3

DETAILS

Sigma Aldrich - 269999

Packaging
100, 500 g in glass bottle