5-(4-FORMYLPHENYL)NICOTINIC ACID

The 3-Pyridinecarboxylicacid, 5-(4-formylphenyl)-, with the CAS registry number 566198-28-5, is also known as 5-(4-Formylphenyl)nicotinic acid. This chemical's molecular formula is C₁₃H₉NO₃ and molecular weight is 227.2155. What's more, its systematic name is called 5-(4-Formylphenyl)pyridine-3-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.12; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.01; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.54; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 56.26 Å²; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 62.61 cm³; (15)Molar Volume: 172.1 cm³; (16)Polarizability: 24.82×10^-24 cm³; (17)Surface Tension: 61.4 dyne/cm; (18)Density: 1.319 g/cm³; (19)Flash Point: 247.4 °C; (20)Enthalpy of Vaporization: 79.11 kJ/mol; (21)Boiling Point: 485.5 °C at 760 mmHg; (22)Vapour Pressure: 3.06E-10 mmHg at 25 °C; (23)Melting Point: 231 °C.

Preparation of 3-Pyridinecarboxylicacid, 5-(4-formylphenyl)-: this chemical can be prepared by 5-Bromo-nicotinic acid and 4-Dihydroxyboranyl-benzaldehyde.

This reaction needs reagents Pd(PPh₃)₄, Davisil 500 angstroem beads, Na₂CO_3, solvent H₂O. This reaction will occur in the condition of heating for 48 hours. The yield is 78 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc2ccc(c1cc(cnc1)C(=O)O)cc2
(2) InChI: InChI=1/C13H9NO3/c15-8-9-1-3-10(4-2-9)11-5-12(13(16)17)7-14-6-11/h1-8H,(H,16,17)
(3) InChIKey: HXYMSAUBDZGIRE-UHFFFAOYAH