2-(2H-1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol

• ChemBase ID: 151353
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: CCCCCCCCCCCCc1cc(cc(c1O)n1nc2ccccc2n1)C
• Canonical SMILES: CCCCCCCCCCCCc1cc(C)cc(c1O)n1nc2c(n1)cccc2
• InChI: InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h13-14,16-19,29H,3-12,15H2,1-2H3
• InChIKey: VQMHSKWEJGIXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol
• Synonyms: 2-(2H-Benzotriazol-2-yl)-6-dodecyl-4-methylphenol; 2-(2H-苯并三唑-2-基)-6-十二烷基-4-甲酚

Database IDs

• CAS Number: 125304-04-3
• MDL Number: MFCD00134704
• PubChem SID: 24878102; 162245507
• PubChem CID: 86375

CALCULATED PROPERTIES

• Acid pKa: 9.967903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.012685
• LogD (pH = 7.4): 8.01153
• Log P: 8.0127
• Molar Refractivity: 132.0481 cm^3
• Polarizability: 48.521816 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetone, chloroform, ethyl acetate, n-hexane, methylene chloride, and toluene: soluble50 wt. % at 20 °C; H2O: insoluble <0.01 ppm at 20 °C
• Melting Point: >350 °C(lit.)
• Flash Point: 112 °C; 233.6 °F
• Density: 0.911 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.574(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• RID/ADR: UN 3082 9/PG 3

Product Information

• Empirical Formula (Hill Notation): C25H35N3O

DETAILS

Sigma Aldrich - 535788

Application
Low volatile liquid benzotriazole UV light absorber/stabilizer.Imparts outstanding light stability and protection efficiency without imparting any yellowness to the protected substrate.
Packaging
100 g in poly bottle
Physical form
Dodecyl chain is branched and linear.