Disperse Red 98 (12223-49-3)

The Disperse Red 98, with the cas registry number 12223-49-3, has the systematic name of 2-(ethyl{3-methyl-4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino)ethanol. And the molecular formula of the chemical is C₁₇H₂₀N₄O₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 5.04; (5)ACD/BCF (pH 5.5): 3975.7; (6)ACD/BCF (pH 7.4): 4007.22; (7)ACD/KOC (pH 5.5): 13093.82; (8)ACD/KOC (pH 7.4): 13197.65; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 83.01 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 92 cm³; (15)Molar Volume: 270.3 cm³; (16)Polarizability: 36.47×10^-24cm³; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 276.8 °C; (20)Enthalpy of Vaporization: 85.27 kJ/mol; (21)Boiling Point: 534 °C at 760 mmHg; (22)Vapour Pressure: 3.1E-12 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(/N=N/c1c(cc(N(CCO)CC)cc1)C)cc2
(2)InChI: InChI=1/C17H20N4O3/c1-3-20(10-11-22)16-8-9-17(13(2)12-16)19-18-14-4-6-15(7-5-14)21(23)24/h4-9,12,22H,3,10-11H2,1-2H3/b19-18+
(3)InChIKey: VIPATEVXXXQLLF-VHEBQXMUBM