40662-53-1

Basic information

• Product Name: (1-chloro-2,2,2-trideuterio-ethyl)-benzene
• CAS NO: 40662-53-1
• Molecular Weight: 143.589
• Mol File: 40662-53-1.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: (1-chloro-2,2,2-trideuterio-ethyl)-benzene(CAS DataBase Reference)
• NIST Chemistry Reference: (1-chloro-2,2,2-trideuterio-ethyl)-benzene(40662-53-1)
• EPA Substance Registry System: (1-chloro-2,2,2-trideuterio-ethyl)-benzene(40662-53-1)

Safety Data

• Hazardous Substances Data: 40662-53-1(Hazardous Substances Data)

Upstream product

• 100-52-7 benzaldehyde 
• 17537-32-5 2,2,2-trideuterio-1-phenylethanol 

Relevant articles and documents

The Ei Reaction of Substituted threo- and erythro- 1-Phenylethyl Phenyl Sulfoxides

Substituted (RS,SR)-1-phenylethyl phenyl sulfoxides (threo) (XC6H4S(O)CH(CH3)C6H4Y) and some substituted (RR,SS)-sulfoxides (erythro) were prepared and kinetic investigation for the thermal decomposition was carried out at 80.0, 90.0, and 100.0 deg C in dioxane.Hammett plots for threo-XXC6H4S(O)CH(CH3)C6H5 gave positive ρ-values (ρx=0.60-0.64 at three temoeratures), while those for threo- and erythro-C6H5S(O)CH(CH3)C6H4Y showed V-shape lines with bottoms at the m-OCH3 substituent though the effects of the substituents were small.Meanwhile, large kinetic isotope effects for threo- and erythro-C6H5S(O)CH(O)CH(CH3)C6H4Y (Y=H, p-OMe, m-Cl) (kH/kD=4-6) were observed at all temperatures.The activation energies were in the range of 104-121 kJ mol-1 for all sulfoxides, while the activation entropies were relatively large (7-37 JK-1mol-1) and were correlated with Hammett ?-values to give small negative trend.Reactions of all erythro-isomers examined were 2-3 times faster than those of corresponding threo-isomers.From these results, it is suggested that the pyrolysis of 1-arylethyl aryl sulfoxides proceeds via a concerted mechanism in which the transition state is variable from an Ei'1-like to a conjugated one.In the latter transition state, conjugation of the phenyl group bearing the electron-withdrawing substituent with developing ?-bond electron acidifies the β-proton.

Intrinsic Deuterium Isotope Effects of Deuteriated tert-Butyl Groups on the 13C NMR Spectra of Aromatic Compounds

The 3Δ-deuterium isotope effects of partially and fully deuteriated tert-butyl groups on the 13C NMR spectra of tert-butylbenzene and derivatives are discussed in detail.It is shown that they correlate with the chemical shift of C-1 of the aromatic ring.It has been demonstrated that when deuterium is replaced with some other substituents, the SCS values of these substituents show a parallel behaviour to the deuterium isotope effects.It is concluded that, for the compounds studied, deuterium isotope effects and substituent chemical shifts can be described on a common basis.