Disperse Red 167:1 (73755-70-1)

The Disperse Red 167:1, with the CAS registry number 73755-70-1 and EINECS registry number 277-584-0, has the systematic name of ({2-chloro-4-[(E)-(2-cyano-3-nitrophenyl)diazenyl]phenyl}imino)diethane-2,1-diyl diacetate. And the molecular formula of the chemical is C₂₁H₂₀ClN₅O₆.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.53; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.53; (4)ACD/LogD (pH 7.4): 5.53; (5)ACD/BCF (pH 5.5): 9424.82; (6)ACD/BCF (pH 7.4): 9424.94; (7)ACD/KOC (pH 5.5): 24342.94; (8)ACD/KOC (pH 7.4): 24343.23; (9)#H bond acceptors: 11; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 150.17 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 120.58 cm³; (15)Molar Volume: 350.7 cm³; (16)Polarizability: 47.8×10^-24cm³; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 342.2 °C; (20)Enthalpy of Vaporization: 94.78 kJ/mol; (21)Boiling Point: 642.2 °C at 760 mmHg; (22)Vapour Pressure: 2.19E-16 mmHg at 25°C.
      
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc(/N=N/c1cccc([N+]([O-])=O)c1C#N)ccc2N(CCOC(=O)C)CCOC(=O)C
(2)InChI: InChI=1/C21H20ClN5O6/c1-14(28)32-10-8-26(9-11-33-15(2)29)21-7-6-16(12-18(21)22)24-25-19-4-3-5-20(27(30)31)17(19)13-23/h3-7,12H,8-11H2,1-2H3/b25-24+
(3)InChIKey: ZREHDGMXRYSCBE-OCOZRVBEBV