41079-13-4

Basic information

• Product Name: 1,1,3,3-tetraethyl-2-phenylguanidine
• CAS NO: 41079-13-4
• Molecular Weight: 247.384
• Mol File: 41079-13-4.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 1,1,3,3-tetraethyl-2-phenylguanidine(CAS DataBase Reference)
• NIST Chemistry Reference: 1,1,3,3-tetraethyl-2-phenylguanidine(41079-13-4)
• EPA Substance Registry System: 1,1,3,3-tetraethyl-2-phenylguanidine(41079-13-4)

Safety Data

• Hazardous Substances Data: 41079-13-4(Hazardous Substances Data)

Upstream product

• 1187-03-7 N,N,N',N'-tetraethylurea 
• 62-53-3 aniline 

Relevant articles and documents

Change of the favored routes of EI MS fragmentation when proceeding from N1, N1-dimethyl-N2-arylformamidines to 1,1,3,3-tetraalkyl-2-arylguanidines: Substituent effects

Although series of N1, N1-dimethyl-N 2-arylformamidines and of 1,1,3,3-tetraalkyl-2-arylguanidines are structurally analogous and similar electron-ionization mass spectral fragmentationmay be expected, they display important differences in the favored routes of fragmentation andconsequently in substituent effectsonion abundances. In the caseof formamidines, the cyclizationelimination process (initiated by nucleophilic attack of the N-amino atom on the 2-position of the phenyl ring) and formation of the cyclic benzimidazolium [M-H]+ ions dominates, whereas the loss of the NR2 group ismore favored for guanidines. In order to gain information on the most probable structures of the principal fragments, quantum-chemical calculations were performed on a selected set. A good linear relation between log{I[M-H]+I [M]+?} and σR+ constants of substituent at para position in the phenyl ring occurs solely for formamidines (r = 0.989). In the case of guanidines, this relation is not significant (r = 0.659). A good linear relation is found between log{I[M-NMe2]+/I [M]+?} and σp+ constants (r = 0.993). Copyright