1618093-13-2

Basic information

• Product Name: 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid
• Synonyms: 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid
• CAS NO: 1618093-13-2
• Molecular Weight: 390.352
• Mol File: 1618093-13-2.mol

Chemical Properties

• CAS DataBase Reference: 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid(1618093-13-2)
• EPA Substance Registry System: 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid(1618093-13-2)

Safety Data

• Hazardous Substances Data: 1618093-13-2(Hazardous Substances Data)

Upstream product

• 27318-90-7 1,10-phenanthroline-5,6-dione 
• 6280-80-4 2-Formylphenoxyacetic acid 

Relevant articles and documents

Molecular structure investigation of organic cocrystals of 1,10-phenanthroline-5,6-dione with aryloxyacetic acid: A combined experimental and theoretical study

Two organic cocrystals namely, 1,10-phenanthroline-5,6-dione:2- naphthoxyacetic acid [(phendione)(2-naa)] (1) and 1,10-phenanthroline-5,6-dione: 2-formylphenoxyacetic acid [(phendione)(2-fpaa)] (2) were synthesized and studied by single crystal XRD, FT-IR, NMR, thermogravimetric, and powder X-ray diffraction analysis. The molecular properties of cocrystals were studied using density functional theory (DFT), basis set B3LYP/6-31G(d,p). Both cocrystals are stabilized through intermolecular hydrogen bonding (OH-N). The total electron density and molecular electrostatic potential surfaces of the cocrystals were constructed by NBO analysis using B3LYP/6-31G(d,p) method to display the electrostatic potential (electron + nuclei) distribution. The energy gap between HOMO and LUMO was measured for both cocrystals.