Reported in EPA TSCA Inventory.
The C.I. Pigment Yellow 13, with its CAS registry number 5102-83-0, has the IUPAC name of 2-[[2-chloro-4-[3-chloro-4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide. Besides, its product categories are including organics. As to its usage, it is mainly used in printing inks and lacquers giving good heat resistance, high tinctorial strength and high transparency, stoving lacquers and inks for wrappers, tinplate printing and wallpaper,etc.
The characteristics of this chemical are as below: (1)ACD/LogP: 10.50; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 7.64; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 77921.08; (6)ACD/BCF (pH 7.4): 18009.07; (7)ACD/KOC (pH 5.5): 17033.3; (8)ACD/KOC (pH 7.4): 3936.73; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 124.2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 188.09 cm3; (15)Molar Volume: 527.4 cm3; (16)Polarizability: 74.56×10-24 cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 437.3 °C; (20)Enthalpy of Vaporization: 116.26 kJ/mol; (21)Boiling Point: 799.5 °C at 760 mmHg; (22)Vapour Pressure: 1.42E-25 mmHg at 25°C; (23)Exact Mass: 684.201859; (24)MonoIsotopic Mass: 684.201859; (25)Topological Polar Surface Area: 142; (26)Heavy Atom Count: 48; (27)Complexity: 1110.
Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)Cl)Cl)C
(2)InChI: InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)
(3)InChIKey: IAFBRPFISOTXSO-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0690-0962, |
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