2-Phenanthrenecarboxylicacid (40452-20-8)

The 2-Phenanthrenecarboxylic acid, with the CAS registry number 40452-20-8, is also known as TC-060872. This chemical's molecular formula is C₁₅H₁₀O₂ and formula weight is 222.24. What's more, both its IUPAC name and systematic name are the same which is called Phenanthrene-2-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 59; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 271; (8)ACD/KOC (pH 7.4): 7; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 68.868 cm³; (15)Molar Volume: 170.195 cm³; (16)Surface Tension: 61.736 dyne/cm; (17)Density: 1.306 g/cm³; (18)Flash Point: 194.794 °C; (19)Enthalpy of Vaporization: 72.902 kJ/mol; (20)Boiling Point: 435.367 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc2ccc3ccccc3c2cc1
(2)InChI: InChI=1/C15H10O2/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,16,17)
(3)InChIKey: QTWYUOSZMIWHJV-UHFFFAOYAW