triphenoxy-1,3,5-triazine

• ChemBase ID: 91420
• Molecular Formular: C21H15N3O3
• Molecular Mass: 357.3621
• Monoisotopic Mass: 357.11134136
• SMILES: n1c(nc(nc1Oc1ccccc1)Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1nc(nc(n1)Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C21H15N3O3/c1-4-10-16(11-5-1)25-19-22-20(26-17-12-6-2-7-13-17)24-21(23-19)27-18-14-8-3-9-15-18/h1-15H
• InChIKey: IYDYVVVAQKFGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenoxy-1,3,5-triazine
• IUPAC Traditional name: triphenoxy-1,3,5-triazine
• Synonyms: 2,4,6-Triphenoxy-1,3,5-triazine; 2,4,6-Triphenoxy-1,3,5-triazine; 2,4,6-三苯氧基-1,3,5-三嗪

Database IDs

• CAS Number: 1919-48-8
• EC Number: 217-644-5
• MDL Number: MFCD00006048
• PubChem SID: 162078119; 24849362
• PubChem CID: 15973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3929515
• LogD (pH = 7.4): 6.3929515
• Log P: 6.3929515
• Molar Refractivity: 101.082 cm^3
• Polarizability: 38.656452 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 232-235 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: XZ2030000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H15N3O3

DETAILS

Sigma Aldrich - 153664

Packaging
10 g in poly bottle