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| CAS No.: | 12223-39-1 |
|---|---|
| Name: | Disperse Red 72 |
| Molecular Structure: | |
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| Formula: | C20H18N6O4 |
| Molecular Weight: | 406.401 |
| Synonyms: | Benzonitrile,2-[[4-[[2-(acetyloxy)ethyl](2-cyanoethyl)amino]phenyl]azo]-5-nitro- (9CI);Benzonitrile, 2-[[p-[(2-cyanoethyl)(2-hydroxyethyl)amino]phenyl]azo]-5-nitro-,acetate (7CI);C.I. Disperse Red 72;Cibacet Red 2GL;Disperse Red 2N;DisperseRed 72;Disperse Red FL;Fantagen Red BRL;Foron Red S-FL;Miketon Polyester RedFL;Ostacet Red S-LR;Synten Red P-GBL;Terasil Red 2GL;Tersetile Red SL;DISPERSE RED 72; |
| EINECS: | 235-418-4 |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 654.7 °C at 760 mmHg |
| Flash Point: | 349.8 °C |
| PSA: | 147.66000 |
| LogP: | 4.68826 |
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- Total:24 Page 1 of 1 1
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Specification
The Disperse Red 72, with the cas registry number 12223-39-1 and EINECS registry number 235-418-4, has the systematic name of 2-[(2-cyanoethyl){4-[(E)-(2-cyano-4-nitrophenyl)diazenyl]phenyl}amino]ethyl acetate. It belongs to the product category of Organics. And the molecular formula of the chemical is C20H18N6O4.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 4.14; (5)ACD/BCF (pH 5.5): 822.99; (6)ACD/BCF (pH 7.4): 823.01; (7)ACD/KOC (pH 5.5): 4250.48; (8)ACD/KOC (pH 7.4): 4250.58; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 147.66 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 111.23 cm3; (15)Molar Volume: 319.3 cm3; (16)Polarizability: 44.09×10-24cm3; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 349.8 °C; (20)Enthalpy of Vaporization: 96.43 kJ/mol; (21)Boiling Point: 654.7 °C at 760 mmHg; (22)Vapour Pressure: 5.09E-17 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(/N=N/c1ccc(N(CCOC(=O)C)CCC#N)cc1)c(C#N)c2
(2)InChI: InChI=1/C20H18N6O4/c1-15(27)30-12-11-25(10-2-9-21)18-5-3-17(4-6-18)23-24-20-8-7-19(26(28)29)13-16(20)14-22/h3-8,13H,2,10-12H2,1H3/b24-23+
(3)InChIKey: UKDMYBSNSXIHND-WCWDXBQEBQ