1404310-27-5

Basic information

• Product Name: C₁₇H₈F₁₂N₂S*C₆H₁₀O
• CAS NO: 1404310-27-5
• Molecular Weight: 598.456
• Mol File: 1404310-27-5.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₁₇H₈F₁₂N₂S*C₆H₁₀O(CAS DataBase Reference)
• NIST Chemistry Reference: C₁₇H₈F₁₂N₂S*C₆H₁₀O(1404310-27-5)
• EPA Substance Registry System: C₁₇H₈F₁₂N₂S*C₆H₁₀O(1404310-27-5)

Safety Data

• Hazardous Substances Data: 1404310-27-5(Hazardous Substances Data)

Upstream product

• 328-74-5 3,5-Bis-(trifluoromethyl)aniline 
• 1060-92-0 1,3-bis(3,5-bis(trifluoro-ethyl)phenyl)thiourea 
• 108-94-1 cyclohexanone 

Relevant articles and documents

Hydrogen-bonding thiourea organocatalysts: The privileged 3,5-bis(trifluoromethyl)phenyl group

We present evidence that the privileged use of the 3,5-bis(trifluoromethyl) phenyl group in thiourea organocatalysis is due to the involvement of the ortho-CH bond in the binding event with Lewis-basic sites. We utilized a combination of low-temperature IR spectroscopy, 2D NMR spectroscopy, nano-MS (ESI) investigations, as well as density functional theory computations [M06/6-31+G(d,p), including solvent corrections as well as natural bond orbital and atoms-in-molecules analyses] to support our conclusions that bear implications for catalyst design. The present work reveals that thiourea derivatives bearing a 3,5-bis(trifluoromethyl)phenyl group interact with Lewis basic sites of carbonyl derivatives through NH and highly polarized ortho-CH interactions in hydrogen-bonded complexes. Evidence is provided through a combination of DFT, variable-temperature IR and NMR spectroscopy, as well as MS (ESI) studies.