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CAS No.: | 58051-98-2 |
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Name: | Disperse Red 177 |
Molecular Structure: | |
Formula: | C20H18N6O4S |
Molecular Weight: | 438.46 |
Synonyms: | 2-(4-(N-Cyanoethyl-N-(acetoxyethyl)amino)phenylazo)-6-nitrobenzothiazole;2-((2-cyanoethyl)(4-((6-nitrobenzothiazol-2-yl)azo)phenyl)amino)ethyl acetate;Disperse red 177 (C.I. 11122);Red FRL;C.I.Disperse Red 177;Latyl Red KC; |
EINECS: | 268-697-6 |
Density: | 1.39 g/cm3 |
Boiling Point: | 665.8 °C at 760 mmHg |
Flash Point: | 356.4 °C |
PSA: | 165.00000 |
LogP: | 5.42628 |
The Disperse Red 177, with CAS registry number 58051-98-2, has the systematic name of 2-[(2-cyanoethyl){4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl}amino]ethyl acetate. And the chemical formula of this chemical is C20H18N6O4S. The main use of this chemical is for the dyeing and printing of polyester fabric and its blending.
Physical properties of Disperse Red 177: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 656.56; (6)ACD/BCF (pH 7.4): 656.58; (7)ACD/KOC (pH 5.5): 3615.8; (8)ACD/KOC (pH 7.4): 3615.92; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 165 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 117.63 cm3; (15)Molar Volume: 313.2 cm3; (16)Polarizability: 46.63×10-24cm3; (17)Surface Tension: 60.8 dyne/cm; (18)Enthalpy of Vaporization: 97.89 kJ/mol; (19)Vapour Pressure: 1.36E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCN(c3ccc(/N=N/c1nc2ccc(cc2s1)[N+]([O-])=O)cc3)CCOC(=O)C
(2)InChI: InChI=1/C20H18N6O4S/c1-14(27)30-12-11-25(10-2-9-21)16-5-3-15(4-6-16)23-24-20-22-18-8-7-17(26(28)29)13-19(18)31-20/h3-8,13H,2,10-12H2,1H3/b24-23+
(3)InChIKey: ZNUBBVSUTSNSIM-WCWDXBQEBC
(4)Std. InChI: InChI=1S/C20H18N6O4S/c1-14(27)30-12-11-25(10-2-9-21)16-5-3-15(4-6-16)23-24-20-22-18-8-7-17(26(28)29)13-19(18)31-20/h3-8,13H,2,10-12H2,1H3/b24-23+
(5)Std. InChIKey: ZNUBBVSUTSNSIM-WCWDXBQESA-N