The Pigment Yellow 12, with the CAS registry number 6358-85-6, has the IUPAC name of 2-[[4-[4-[(1-anilino-1,
3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide. It is also known as Diarylanilide Yellow. And the molecular formula of the chemical is C32H26Cl2N6O4.
The physical properties of Pigment Yellow 12 are as followings: (1)ACD/LogP: 8.66; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.93; (4)ACD/LogD (pH 7.4): 5.16; (5)#H bond acceptors: 10; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 11; (8)Polar Surface Area: 141.78 Å2; (9)Index of Refraction: 1.65; (10)Molar Refractivity: 170.39 cm3; (11)Molar Volume: 466.8 cm3; (12)Polarizability: 67.55×10-24cm3; (13)Surface Tension: 52.1 dyne/cm; (14)Density: 1.34 g/cm3; (15)Flash Point: 440.9 °C; (16)Enthalpy of Vaporization: 117.09 kJ/mol; (17)Boiling Point: 805.4 °C at 760 mmHg; (18)Vapour Pressure: 5.64E-26 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(ccc2/N=N/C(C(=O)C)C(=O)Nc1ccccc1)c4ccc(/N=N/C(C(=O)C)C(=O)Nc3ccccc3)c(Cl)c4
(2)InChI: InChI=1/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44)/b39-37+,40-38+
(3)InChIKey: GNCOVOVCHIHPHP-HVMBLDELBU
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | > 10800mg/kg (10800mg/kg) | Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989. |
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