Benzenesulfonic acid,5-chloro-2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-4-methyl-, barium salt (2:1)

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 57 , 1993,p. 203.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 8 , 1975,p. 107.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Adequate Data IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 8 , 1975,p. 107.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 57 , 1993,p. 203.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NTP Carcinogenesis Bioassay (feed); Clear Evidence: rat NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-225 ,1982. ; No Evidence: mouse NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-225 ,1982. . Reported in EPA TSCA Inventory.

The IUPAC name of Pigment Red 53:1 is barium(2+); 5-chloro-4-methyl-2-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate. With the CAS registry number 5160-02-1, it is also named as 5-Chloro-2-((2-hydroxy-1-naphthalenyl)azo)-4-methylbenzenesulfoni- c acid, barium salt(2:1). The product's categories are organic-metal salt; Ba (Barium) compounds; classes of metal compounds; typical metal compounds. The other registry numbers are 12237-52-4, 12238-39-0, 12238-41-4, 12238-43-6, 24777-23-9, 52627-68-6 and 68894-03-1. It is odorless yellowish-red or reddish-orange powder which is insoluble in acetone, and slightly soluble in ethanol. In addition, this chemical is probably combustible and incompatible with strong oxidizing agents. When heated to decomposition Pigment Red 53:1 emits very toxic fumes of sulfur oxides, nitrogen oxides and chlorine. It can be explosive when suspended in air at specific concentrations. Furthermore, it is not only mainly used for coloring printing ink, rubber and bicycle inner tubes, but also used for coloring stationery and plastic products.

The other characteristics of this product can be summarized as: (1)#H bond acceptors: 12; (2)#H bond donors: 4; (3)#Freely Rotating Bonds: 8; (4)Rotatable Bond Count: 4; (5)Tautomer Count: 9; (6)Exact Mass: 887.946502; (7)MonoIsotopic Mass: 887.946502; (8)Topological Polar Surface Area: 214; (9)Heavy Atom Count: 51; (10)Complexity: 672; (11)Defined Bond StereoCenter Count: 2; (12)Covalently-Bonded Unit Count: 3.

Preparation of Pigment Red 53:1: Salting the CLT acid (2-amino-4-methyl-5-chloro acid) with ammonium hydroxide, diazotization, and coupling with 2-naphthol; And then using rosin and sodium hydroxide for resin-based, then to achieve color lakes by barium chloride; Finally, we can obtain the product by post-processing.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed, so people should not breathe dust. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES: Cc1cc(c(cc1Cl)S(=O)(=O)[O-])N=Nc2c3ccccc3ccc2O.Cc1cc(c(cc1Cl)S(=O)(=O)[O-])N=Nc2c3ccccc3ccc2O.[Ba+2];
2. InChI: InChI=1/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+;.