3-(1H-PYRAZOL-3-YL)BENZOIC ACID (850375-11-0)

The 3-(1H-Pyrazol-3-yl)benzoic acid, with the cas registry number 850375-11-0, is also called benzoic acid, 3-(1H-pyrazol-5-yl)-. The molecular formula of the chemical is C₁₀H₈N₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 14.021; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 65.98 Å²; (12)Index of Refraction: 1.645 ; (13)Molar Refractivity: 50.299 cm³; (14)Molar Volume: 138.794 cm³; (15)Polarizability: 19.94×10^-24cm³; (16)Surface Tension: 66.611 dyne/cm; (17)Density: 1.356 g/cm³; (18)Flash Point: 254.079 °C; (19)Enthalpy of Vaporization: 80.488 kJ/mol; (20)Boiling Point: 496.507 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(cc(c1)C(=O)O)c2ccn[nH]2
(2)InChI: InChI=1/C10H8N2O2/c13-10(14)8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)(H,13,14)
(3)InChIKey: RXZRBZWATRFHCS-UHFFFAOYAV