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The Mordant Blue 13, with the CAS registry number 1058-92-0, has the IUPAC name of disodium (3Z)-3-[(5-chloro-2-hydroxyphenyl)hydrazinylidene]-5-hydroxy-4-oxonaphthalene-2,7-disulfonate. For being a kind of brownish-black powder, it is soluble in ethanol and water, and its product categories are including organics. As to its usage, it is widely applied in many ways. It could be used in colouration of wool and silk and also in the Alumite.
The characteristics of this chemical are as follows: (1)#H bond acceptors: 11; (2)#H bond donors: 5; (3)#Freely Rotating Bonds: 7; (4)Polar Surface Area: 216.57; (5)Exact Mass: 517.923338; (6)MonoIsotopic Mass: 517.923338; (7)Topological Polar Surface Area: 213; (8)Heavy Atom Count: 32; (9)Complexity: 941; (10)Defined Bond StereoCenter Count: 1; (11)Covalently-Bonded Unit Count: 3.
When you are dealing with this chemical, you should be cautious. This is a kind of irritant chemical which is irritating to eyes, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1Cl)NN=C2C(=CC3=CC(=CC(=C3C2=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-]
)O.[Na+].[Na+]
(2)Isomeric SMILES: C1=CC(=C(C=C1Cl)N/N=C/2\C(=CC3=CC(=CC(=C3C2=O)O)S(=O)(=O)[O-])S(=O)(=O)
[O-])O.[Na+].[Na+]
(3)InChI: InChI=1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,18,20-21H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-15+;;
(4)InChIKey: RAIRBURLMTXYPH-WTBAQZMLSA-L