The Benzoic acid,2-(1H-pyrazol-1-yl)-, with the CAS registry number 55317-53-8, has the systematic name of 2-(1H-pyrazol-1-yl)benzoic acid. It belongs to the following product categories: Acids and Derivatives; Heterocycles. And the molecular formula of the chemical is C10H8N2O2.
The characteristics of Benzoic acid,2-(1H-pyrazol-1-yl)- are as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.22; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.21; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 52.24 cm3; (15)Molar Volume: 146.5 cm3; (16)Polarizability: 20.71×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 174.6 °C; (20)Enthalpy of Vaporization: 64.5 kJ/mol; (21)Boiling Point: 365.1 °C at 760 mmHg; (22)Vapour Pressure: 5.68E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccccc1n2nccc2
(2)InChI: InChI=1/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)
(3)InChIKey: MHACZVWKWUMHRR-UHFFFAOYAJ
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