The Acid blue 113, with the CAS registry number 3351-05-1, is also known as 1-Naphthalenesulfonic acid, 8-(phenylamino)-5-[2-[4-[2-(3-sulfophenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:2). It belongs to the product categories of Organics; A; Stains and Dyes. Its EINECS number is 222-111-5. This chemical's molecular formula is C32H21N5O6S2·2Na and molecular weight is 681.65. What's more, its systematic name is Disodium 8-anilino-5-({4-[(3-sulfonatophenyl)diazenyl]-1-naphthyl}diazenyl)-1-naphthalenesulfonate. It should be sealed and stored in a cool and dry place. This chemical can be used in dyeing wool, nylon and silk fabric, and it can also be used in coloring paper.
Physical properties of Acid blue 113 are: (1)#H bond acceptors: 11; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 8; (4)Polar Surface Area: 192.63 Å2.
Preparation: the reaction will need metanilic acid, 1-naphthalene amine, N-phenyl peri acid, 8-anilino-1-naphthalenesulfonic acid as raw materials. First diazotizing metanilic acid, and then coupling with 1-naphthalene amine, then the coupled products are diazotized. The finall products are got by coupling with N-phenyl peri acid, 8-anilino-1-naphthalenesulfonic acid. The end products are got by neutralizing, salting out, filtering and drying.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cccc6c1c(Nc2ccccc2)ccc6N=Nc5ccc(N=Nc3cccc(c3)S([O-])(=O)=O)c4ccccc45
(2)Std. InChI: InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2
(3)Std. InChIKey: XPRMZBUQQMPKCR-UHFFFAOYSA-L
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