1174513-02-0

Basic information

• Product Name: (CuBr)3(tris(2-(3-phenylpropylthio)ethyl)triazacyclohexane)
• CAS NO: 1174513-02-0
• Molecular Weight: 1052.37
• Mol File: 1174513-02-0.mol

Chemical Properties

• CAS DataBase Reference: (CuBr)3(tris(2-(3-phenylpropylthio)ethyl)triazacyclohexane)(CAS DataBase Reference)
• NIST Chemistry Reference: (CuBr)3(tris(2-(3-phenylpropylthio)ethyl)triazacyclohexane)(1174513-02-0)
• EPA Substance Registry System: (CuBr)3(tris(2-(3-phenylpropylthio)ethyl)triazacyclohexane)(1174513-02-0)

Safety Data

• Hazardous Substances Data: 1174513-02-0(Hazardous Substances Data)

Upstream product

• 1174512-91-4 tris(2-(3-phenylpropylthio)ethyl)triazacyclohexane 
• 7787-70-4 copper(I) bromide 

Downstream Products

• 1174513-01-9 (CuCl)3(tris(2-(3-phenylpropylthio)ethyl)triazacyclohexane) 
• 1174513-03-1 (CuI)3(tris(2-(3-phenylpropylthio)ethyl)triazacyclohexane) 

Relevant articles and documents

Triangular tricopper(i) clusters supported by donor-substituted triazacyclohexanes

Triazacyclohexanes (R3TAC, 1a-i) with pyridyl or thioether functionalities (R) in the N-substituents react with three equivalents of CuX (X = Cl (2), Br (3) or I (4)) in MeCN to give the triangular tri-copper clusters [R3TAC(CuX)3] (R = 2-pyridylmethyl (2a, 3a), 5- tbutyl-2-pyridyl (3b), 2-(3-phenylpropylthio)ethyl (3c), 2-(2-ethyl-butylthio)ethyl (3d), 2-(4-heptylthio)ethyl (2e, 3e), 2-(1-heptylthio)ethyl (3f), 2-(2,4,6-trimethyl-benzylthio)ethyl (3g), 2-(o-methyl-benzylthio)ethyl (3h) and 2-(o-fluoro-benzylthio)ethyl (2i, 3i, 4i)). The thioether complexes are stable towards air and water. The bromide bridge in the clusters can be replaced by chloride (2c, e, f, i) or iodide (4c, e, f, i) by the reaction of a dichloromethane solution of the cluster with aqueous NaI or AgCl, respectively. Crystal structures of 2a, 3a, 3b, 2e, 3h and 4i show triangular halide-bridged Cu3 clusters capped by the triazacyclohexane and stabilised by the coordination of one pyridyl or thioether arm to each copper atom. DFT calculations confirm the NMR assignments and reveal the electronic structure of the copper triangle.