302897-96-7

Basic information

• Product Name: (2-acetyl)phenol 2-(1-benzotriazolyl)acetate
• Synonyms: (2-acetyl)phenol 2-(1-benzotriazolyl)acetate
• CAS NO: 302897-96-7
• Molecular Weight: 295.298
• Mol File: 302897-96-7.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: (2-acetyl)phenol 2-(1-benzotriazolyl)acetate(CAS DataBase Reference)
• NIST Chemistry Reference: (2-acetyl)phenol 2-(1-benzotriazolyl)acetate(302897-96-7)
• EPA Substance Registry System: (2-acetyl)phenol 2-(1-benzotriazolyl)acetate(302897-96-7)

Safety Data

• Hazardous Substances Data: 302897-96-7(Hazardous Substances Data)

Upstream product

• 95-14-7 1,2,3-Benzotriazole 
• 4144-64-3 2-(1H-1,2,3-benzotriazol-1-yl)acetic acid 
• 118-93-4 o-hydroxyacetophenone 

Relevant articles and documents

Synthesis, crystal structure and photoluminescence of 3-(1-benzotriazole)-4-methyl-coumarin

A novel coumarin derivative containing an electron-transporting moiety (benzotriazole), 3-(1-benzotriazole)-4-methyl-coumarin (BMC), was synthesized from starting substances, i.e. benzotriazole and 2-hydroxyacetophenone. The compound structure was verified by FT-IR, 1H NMR, element analysis and single crystal X-ray crystallography. Crystallographic data reveal a dihedral angle of 108° between the coumarin and benzotriazole rings, which is attributed to the spatial hindrance of a 4-positioned methyl group. The fluorescence and UV-vis absorption of BMC were discussed. The compound exhibits a strong UV emission peak at 385 nm under 360 nm excitation. The molecular structure of BMC was optimized using density functional theory (DFT) at B3LYP/6-31G(d) level, showing that the optimized geometric parameters are in good agreement with experimental data. In addition, the HOMO and LUMO levels of BMC were deduced.