100993-23-5

Basic information

• Product Name: (CH₃C₅H₄)2Mn₂(CO)3(CON₃CH₂C₆H₅)
• Synonyms: (CH₃C₅H₄)2Mn₂(CO)3(CON₃CH₂C₆H₅)
• CAS NO: 100993-23-5
• Molecular Weight: 513.313
• Mol File: 100993-23-5.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: (CH₃C₅H₄)2Mn₂(CO)3(CON₃CH₂C₆H₅)(CAS DataBase Reference)
• NIST Chemistry Reference: (CH₃C₅H₄)2Mn₂(CO)3(CON₃CH₂C₆H₅)(100993-23-5)
• EPA Substance Registry System: (CH₃C₅H₄)2Mn₂(CO)3(CON₃CH₂C₆H₅)(100993-23-5)

Safety Data

• Hazardous Substances Data: 100993-23-5(Hazardous Substances Data)

Upstream product

• 622-79-7 benzyl azide 

Downstream Products

• 3173-56-6 benzyl isothiocyanate 
• 5817-70-9 methyl N-benzylcarbamate 

Relevant articles and documents

Reaction of (η5-CH3C5H4)Mn(CO) 2(THF) with PhCH2N3 to yield binuclear (η5-CH3C5H4)2Mn 2(CO)3[μ-C(O)N(CH2Ph)N2], an intermediate in the formation of benzyl isocyanate

The reaction of benzyl azide with (η5-CH3C5H4)Mn(CO) 2(THF) results in the formation of (η5-CH3C5H4)2Mn 2(CO)3[μ-C(O)N(CH2Ph)N2] (1). The structure of 1 has been established by an X-ray diffraction study. It crystallizes in the space group P21/n with a = 7.2175 (8) A?, b = 14.3614 (17) A?, c = 21.2811 (20) A?, β = 99.531 (9)°, V = 2175.4 (3) A?3, and Z = 4. The structure refined to RF = 0.0449 and RwF = 0.0476 for the 2826 reflections with Fo ≥ 3σ(Fo). Each Mn is coordinated by a η5-CH3C5H4 ligand and by a CO. The Mn-Mn bond (2.777 (1) A?) is bridged by the μ-C(O)N(CH2Ph)N2 ligand and by a weakly semibridging CO (Mn(1)-C(3) = 2.608 (5) A?). Complex 1 is photoactive, producing (η5-CH3C5H4)Mn-(CO) 2(THF) and PhCH2NCO when irradiated in THF solution. Irradiation of methanol solutions of 1 produces methyl N-benzylcarbamate. The entire reaction sequence represents the stepwise carbonylation of benzyl azide to benzyl isocyanate proceeding through a stable binuclear intermediate.