(trifluoromethyl)copper; 1,10-phenanthroline

• ChemBase ID: 136680
• Molecular Formular: C13H8CuF3N2
• Molecular Mass: 312.7572296
• Monoisotopic Mass: 311.99355543
• SMILES: c1cc2ccc3cccnc3c2nc1.C(F)(F)(F)[Cu]
• Canonical SMILES: c1ccc2c(n1)c1ncccc1cc2.FC([Cu])(F)F
• InChI: InChI=1S/C12H8N2.CF3.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1(3)4;/h1-8H
• InChIKey: CUQZQRIIFNWQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trifluoromethyl)copper; 1,10-phenanthroline
• IUPAC Traditional name: (trifluoromethyl)copper; phen
• Synonyms: Trifluoromethylator®; Trifluoromethyl(1,10-phenanthroline)copper

Database IDs

• CAS Number: 1300746-79-5
• MDL Number: MFCD19690901
• PubChem SID: 162230950
• PubChem CID: 53341617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2141137
• LogD (pH = 7.4): 2.287525
• Log P: 2.2885551
• Molar Refractivity: 53.9006 cm^3
• Polarizability: 23.776546 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H8CuF3N2

DETAILS

Sigma Aldrich - L510009

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Application
Trifluoromethylator, A New Arene Trifluoromethylation Reagent: (Phen)Cu-CF3(Phen)Cu-CF3 is an easily handled, thermally stable, single-component reagent for the trifluoromethylation of aryl iodides. Electron-rich and electron-deficient iodoarenes, as well as sterically-hindered iodoarenes, react in high yield under mild conditions. Electrophilic functional groups, including aldehydes, nitroarenes, ketones and esters are tolerated. The substrate scope of this reagent is broad and the reagent has wide applicability for trifluoromethylation reactions.1
法律信息
Trifluoromethylator is a registered trademark of Catylix, Inc