The C.I. Pigment orange 13, with the CAS registry number 3520-72-7 and EINECS registry number 222-530-3, has the systematic name of 4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)di-(E)diazene-2,1-diyl]bis(5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one). It is a kind of brown powder, which insoluble in water and soluble in alcohol and acetone. And the molecular formula of the chemical is C32H24Cl2N8O2. What's more, it is always used in the rubber industry, and it is also used for the pigmentation of printing ink, plastic, rubber and coating printing.
The physical properties of C.I. Pigment orange 13 are as followings: (1)ACD/LogP: 4.65; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.65; (4)ACD/LogD (pH 7.4): 4.65; (5)ACD/BCF (pH 5.5): 2026.45; (6)ACD/BCF (pH 7.4): 2026.47; (7)ACD/KOC (pH 5.5): 8101.35; (8)ACD/KOC (pH 7.4): 8101.43; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 114.78 Å2; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 171.5 cm3; (15)Molar Volume: 436.8 cm3; (16)Polarizability: 67.99×10-24cm3; (17)Surface Tension: 57.3 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 453.1 °C; (20)Enthalpy of Vaporization: 119.98 kJ/mol; (21)Boiling Point: 825.5 °C at 760 mmHg; (22)Vapour Pressure: 2.19E-27 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: C/C6=N/N(c1ccccc1)C(=O)C6/N=N/c2ccc(cc2Cl)c5ccc(/N=N/C4C(\C)=N/N(c3ccccc3)C4=O)c(Cl)c5
(2)InChI: InChI=1/C32H24Cl2N8O2/c1-19-29(31(43)41(39-19)23-9-5-3-6-10-23)37-35-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)36-38-30-20(2)40-42(32(30)44)24-11-7-4-8-12-24/h3-18,29-30H,1-2H3/b37-35+,38-36+
(3)InChIKey: HKYYDLYCGBDWSB-ATXIYDNEBO
The toxicity data is as follows:
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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