91597-65-8

Basic information

• Product Name: [¹³C]methyl phenyl sulfide
• Synonyms: [¹³C]methyl phenyl sulfide
• CAS NO: 91597-65-8
• Molecular Weight: 125.196
• Mol File: 91597-65-8.mol
• Article Data: 6

Chemical Properties

• CAS DataBase Reference: [¹³C]methyl phenyl sulfide(CAS DataBase Reference)
• NIST Chemistry Reference: [¹³C]methyl phenyl sulfide(91597-65-8)
• EPA Substance Registry System: [¹³C]methyl phenyl sulfide(91597-65-8)

Safety Data

• Hazardous Substances Data: 91597-65-8(Hazardous Substances Data)

Upstream product

• 4227-95-6 [13C]methyl iodide 
• 108-98-5 thiophenol 

Downstream Products

• 125562-53-0 [¹³C]methyl phenyl sulfone 
• 503533-74-2 [2H₃,13C]methyl phenyl sulfoxide 
• 1190788-60-3 (phenylthio) [13C]methyl 2,2,2-trifluoroacetate 
• 1612888-52-4 (phenylthio) [2H₂, 13C]methyl 2,2,2-trifluoroacetate 
• 192183-28-1 2-(phenylthio)[2-¹³C]acetic acid 
• 936100-69-5 2-(phenylthio)[1,2-¹³C₂]acetic acid 
• 918149-16-3 tributylstannyl-⁽¹³⁾C-methyl-phenylsulfide 
• 1071435-30-7 trichloro[13C]methyl phenyl sulfide 
• 1071435-29-4 dichloro[13C]methyl phenyl sulfide 
• 207990-69-0 C₆⁽¹³⁾CH₇FO₂S 
• 92136-60-2 (13C)fluoromethyl phenyl sulfoxide 
• 207990-68-9 methyl phenyl sulfoxide-α-13C 
• 92136-61-3 (13C)chloromethyl phenyl sulfide 

Relevant articles and documents

Solute-solvent interactions and chiral induction in liquid crystals

The induction of a cholesteric phase by doping an achiral nematic liquid crystal with an enantiopure solute is a phenomenon that, as in all general supramolecular phenomena of chiral amplification, depends in a subtle way on intermolecular interactions. T

Direct EPR Spectroscopic Evidence for an Allylic Radicla Generated from (E)-2'-Fluoromethylene-2'-deoxycytidine 5'-Diphosphate by E. coli Ribonucleotide Reductase

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Mechanisms of long-range 13C,13C spin-spin coupling in thioanisole and its derivatives. Conformational applications

The 13C nuclear magnetic resonance chemical shifts and the long-range 13C,13C spin-spin coupling constants are reported for 23 thioanisole derivatives enriched in 13C at the methyl position.For para and meta substituted thioanisole derivatives, nJ(C,C) (n being the formal number of bonds intervening between the coupled nuclei) can be related to functions of the angle by which the thiomethyl group twists out of the aromatic plane.For n = 3, 4, 5 the ensuing relationships yield estimates of the twofold barriers to rotation about the C(1)-S bond.The barrier is lower in ethyl phenyl sulfide than in thioanisole derivatives.Complications arise for ortho substituted thioanisole derivatives but estimates of the torsional motion about the C(1)-S bond can be obtained from the observed nJ(C,C).Among the complications is the expected fact that 3J(C,C), which is shown to be larger in the cis than the trans orientation of the intervening bonds ("anti-Karplus" behaviour), is perturbed by the substituent attached to the coupled nucleus.It is confirmed that in 2-hydroxythioanisole the thiomethyl group is oriented effectively perpendicular to the benzene plane, attributable to a stereospecific hydrogen bond between the hydroxyl group and the 3p lone-pair on the sulfur atom.In acetone-d6 solution, an equilibrium exists between this conformation and one in which an intermolecular hydrogen bond exists with solvent molecules.In the latter, the thiomethyl group prefers a coplanar orientation.In 2-aminothioanisole, the thiomethyl group twists out of the plane by about 60 deg so as to optimize the N-H...3p interaction.This twist angle is changed very little in acetone-d6 solution because the second N-H bond can hydrogen bond to the solvent molecules without disrupting the intramolecular N-H...3p interaction.Is is also shown that the chemical shift of the 13C nucleus in the methyl group is a good conformational indicator in meta and para substituted thioanisoles.Therefore it can be used as such for molecules in which nJ(C,C) is difficult to find, in 1,4-dithiomethylbenzene, for example.