2,4-dichloro-6-(pyren-1-yl)-1,3,5-triazine

• ChemBase ID: 154990
• Molecular Formular: C19H9Cl2N3
• Molecular Mass: 350.20086
• Monoisotopic Mass: 349.01735266
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)c1nc(nc(n1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)nc(n1)c1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C19H9Cl2N3/c20-18-22-17(23-19(21)24-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
• InChIKey: ZDMAOBNCIJTNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(pyren-1-yl)-1,3,5-triazine
• IUPAC Traditional name: 2,4-dichloro-6-(pyren-1-yl)-1,3,5-triazine
• Synonyms: 1-(dichloro-1,3,5-triazinyl)pyrene; 4,6-Dichloro-2-(1-pyrenyl)-1,3,5-triazine; PyTC2; 1-(4,6-Dichloro-1,3,5-triazin-2-yl)pyrene

Database IDs

• CAS Number: 3224-36-0
• EC Number: 221-754-9
• MDL Number: MFCD08276990
• PubChem SID: 162249128; 24848566
• PubChem CID: 76698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.215177
• LogD (pH = 7.4): 6.215177
• Log P: 6.215177
• Molar Refractivity: 109.5945 cm^3
• Polarizability: 41.12637 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble
• Fluorescence: λex 458 nm; λem 497 nm in DMF

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-50/53
• Safety Statements: 26-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥85% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C19H9Cl2N3

DETAILS

Sigma Aldrich - 14293

Application
1-(4,6-Dichloro-1,3,5-triazin-2-yl)pyrene is a fluorescent probe with high quantum efficiency, exhibiting single exponential decay kinetics. The radiative fluorescence lifetime is almost constant and independent on molecular surroundings allowing this probe to be utilized in a range of microsurroundings with exciting radiation at a constant wavelength (in the blue spectral range). Its fluorescence emission demonstrates a large solvatochromic shift which changes with solvent polarity. For example, the maximum shifts from 435 nm in low polarity n-heptane to 492 nm in high polarity acetonitrile. This product is only sparingly soluble in water 1.