The CAS registry number of Disperse Red 17 is 3179-89-3. The IUPAC name is 2,2'-({4-methyl-3-[(E)-(4-nitrophenyl)diazenyl]phenyl}imino)diethanol. Its EINECS registry number is 221-665-5. In addition, the molecula formula is C17H20N4O4 and the molecular weight is 344.36. It belongs to the class of Organics. And it is a kind of deep violet powder. What's more, it is soluble in ethanol and acetone.
Physical properties about this chemical are: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.45; (5)ACD/BCF (pH 5.5): 171.3; (6)ACD/BCF (pH 7.4): 246.77; (7)ACD/KOC (pH 5.5): 1243.88; (8)ACD/KOC (pH 7.4): 1791.89; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 92.24 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 93.03 cm3; (15)Molar Volume: 268.4 cm3; (16)Polarizability: 36.88 ×10-24cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 309.9 °C; (20)Enthalpy of Vaporization: 92.43 kJ/mol; (21)Boiling Point: 588.8 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-14 mmHg at 25°C.
Preparation and uses of Disperse Red 17: it can be prepared by p-nitroaniline and 3-methyl-N,N-dihydroxyethylanilino. At first, you should let p-nitroaniline diazotize, then coupled it with 3-methyl-N,N-dihydroxyethylanilino. It can be used in dyeing the printing of polyester fabric and its blending.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(/N=N/c1cc(N(CCO)CCO)ccc1C)cc2
(2)InChI: InChI=1/C17H20N4O4/c1-13-2-5-16(20(8-10-22)9-11-23)12-17(13)19-18-14-3-6-15(7-4-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+
(3)InChIKey: ZGFGZIIGLDISMQ-VHEBQXMUBH
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