2-Phenyl-2H-1-benzopyran-3-carboxylic acid (99943-60-9)

The 2-Phenyl-2H-1-benzopyran-3-carboxylic acid, with the CAS registry number 99943-60-9, is also called 2-phenyl-2H-1-Benzopyran-3-carboxylic acid. And the molecular formula of the chemical is C₁₆H₁₂O₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 9.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42.42; (8)ACD/KOC (pH 7.4): 1.57; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 70.18 cm³; (15)Molar Volume: 195 cm³; (16)Polarizability: 27.82×10^-24cm³; (17)Surface Tension: 54.8 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 163.6 °C; (20)Enthalpy of Vaporization: 72.23 kJ/mol; (21)Boiling Point: 429.9 °C at 760 mmHg; (22)Vapour Pressure: 3.74E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)C\1=C\c3ccccc3OC/1c2ccccc2
(2)InChI: InChI=1/C16H12O3/c17-16(18)13-10-12-8-4-5-9-14(12)19-15(13)11-6-2-1-3-7-11/h1-10,15H,(H,17,18)
(3)InChIKey: JBOOGXCLXZNOJC-UHFFFAOYAF