tris(4-bromophenyl)-1,3,5-triazine

• ChemBase ID: 293593
• Molecular Formular: C21H12Br3N3
• Molecular Mass: 546.05208
• Monoisotopic Mass: 542.8581334
• SMILES: Brc1ccc(c2nc(c3ccc(Br)cc3)nc(c3ccc(Br)cc3)n2)cc1
• Canonical SMILES: Brc1ccc(cc1)c1nc(nc(n1)c1ccc(cc1)Br)c1ccc(cc1)Br
• InChI: InChI=1S/C21H12Br3N3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12H
• InChIKey: WZYVDGDZBNQVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-bromophenyl)-1,3,5-triazine
• IUPAC Traditional name: tris(4-bromophenyl)-1,3,5-triazine
• Synonyms: 2,4,6-Tris(4-bromophenyl)-1,3,5-triazine; 2,4,6-Tris-(4-broMophenyl)[1,3,5]triazine

Database IDs

• CAS Number: 30363-03-2
• MDL Number: MFCD04116312
• PubChem SID: 180679124
• PubChem CID: 35224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.274217
• LogD (pH = 7.4): 9.2742195
• Log P: 9.2742195
• Molar Refractivity: 151.6233 cm^3
• Polarizability: 46.718567 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 98%