2-(diphenyl-1,3,5-triazin-2-yl)-5-(hexyloxy)phenol

• ChemBase ID: 151525
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: CCCCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3
• InChIKey: LEVFXWNQQSSNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenyl-1,3,5-triazin-2-yl)-5-(hexyloxy)phenol
• IUPAC Traditional name: 2-(diphenyl-1,3,5-triazin-2-yl)-5-(hexyloxy)phenol
• Synonyms: 2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-[(hexyl)oxy]-phenol; 2-(4,6-二苯基-1,3,5-三嗪-2-基)-5-己基氧基-苯酚

Database IDs

• CAS Number: 147315-50-2
• EC Number: 411-380-6
• MDL Number: MFCD02683454
• PubChem SID: 24878105; 162245678
• PubChem CID: 6095313

CALCULATED PROPERTIES

• Acid pKa: 6.672437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 8.559034
• LogD (pH = 7.4): 7.7956424
• Log P: 8.587158
• Molar Refractivity: 160.2746 cm^3
• Polarizability: 50.901733 Å^3
• Polar Surface Area: 68.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble254 mg/mL at 20 °C; methyl methacrylate: soluble15 mg/mL at 20 °C; methylene chloride: soluble169 mg/mL at 20 °C; toluene: soluble51 mg/mL at 20 °C
• Melting Point: 147-151 °C(lit.)

Safety Information

• German water hazard class: 1
• Risk Statements: 53
• Safety Statements: 61
• GHS Hazard statements: H413

Product Information

• Empirical Formula (Hill Notation): C27H27N3O2

DETAILS

Sigma Aldrich - 535826

Packaging
100 g in glass bottle
Application
Very low volatile UV light absorber and stabilizer.Allows polycarbonates and polyesters to achieve a higher resistance to weathering than conventional benzotriazole UV absorbers. Low tendency to chelate allows its use in polymer formulations containing catalyst residues.