1158085-59-6

Basic information

• Product Name: (((CH₃)3C)3C₆H₂P(O₂C₆H₄))AuCl
• CAS NO: 1158085-59-6
• Molecular Weight: 616.918
• Mol File: 1158085-59-6.mol

Chemical Properties

• CAS DataBase Reference: (((CH₃)3C)3C₆H₂P(O₂C₆H₄))AuCl(CAS DataBase Reference)
• NIST Chemistry Reference: (((CH₃)3C)3C₆H₂P(O₂C₆H₄))AuCl(1158085-59-6)
• EPA Substance Registry System: (((CH₃)3C)3C₆H₂P(O₂C₆H₄))AuCl(1158085-59-6)

Safety Data

• Hazardous Substances Data: 1158085-59-6(Hazardous Substances Data)

Upstream product

• 39929-21-0 (tetrahydrothiophene)gold(I) chloride 
• 151984-82-6 benzo-3-(2,4,6-tri-tert-butylphenyl)-1,3,2-dioxaphospholane 

Relevant articles and documents

Two sterically encumbered 1,3,2-dioxaphospholanes - Reactions, comparison of crystal structures and computational explanations

3,4,5,6-Tetrachlorobenzo-3-(2,4,6-tri-tert-butylphenyl)-1,3, 2-dioxaphospholane (2) and benzo-3-(2,4,6-tri-tert-butylphenyl)-1,3,2- dioxaphospholane (4), in which the reactive PIII-center lies close to the sterically demanding Mes* group (Mes* = 2,4,6-tri-tert-butylphenyl), were prepared from Mes*-Br and the corresponding P-chloro-phospholane. Compounds 2 and 4 reacted with various oxidants, azides, MeSO3CF 3 or [(tht)AuCl] (tht = tetrahydrothiophene) to give the expected products. All crystal structures of the products display a strongly distorted Mes* system with a boat conformation of the phenyl ring and appreciable out-of-plane deviations of phosphorus and the ortho-tert-butyl groups to opposite sides of the ring. Quantum chemical calculations at the DFT (density functional theory) level of theory were used in order to discriminate between intra- and intermolecular forces, which are responsible for these distortions.