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Xylenol orange tetrasodium salt

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Name

Xylenol orange tetrasodium salt

EINECS 222-805-8
CAS No. 3618-43-7 Density N/A
PSA 259.21000 LogP -3.29590
Solubility 510 g/L (20 °C) in water Melting Point 195 °C (dec.)(lit.)
Formula C31H28N2Na4O13S Boiling Point 904.1oC at 760 mmHg
Molecular Weight 760.58 Flash Point 500.6oC
Transport Information N/A Appearance red-brown to purple crystalline powder
Safety 24/25-45-36/37-26-22-36 Risk Codes 23/24/25-36/38-36/37/38
Molecular Structure Molecular Structure of 3618-43-7 (Xylenol orange tetrasodium salt) Hazard Symbols IrritantXi
Synonyms

Aceticacid,[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-,S,S-dioxide, tetrasodium salt (8CI);Glycine,N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-,tetrasodium salt (9CI);Glycine,N,N'-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-,S,S-dioxide, tetrasodium salt;OmniPur-EDM;Xylene orange tetrasodium salt;o-Cresolphthalexon-S tetrasodium salt;

 

Xylenol orange tetrasodium salt Specification

The IUPAC name of Xylenol orange tetrasodium salt is tetrasodium 2-[[5-[3-[3-[[bis(2-oxido-2-oxoethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-2,2-dioxo-1, 2λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(2-oxido-2-oxoethyl)amino]acetate. With the CAS registry number 3618-43-7, it is also named as Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, sodium salt (1:4). It is red-brown to purple crystalline powder which is stable, but may be moisture sensitive. In addition, Xylenol orange tetrasodium salt is easily soluble in water with red color, lemon yellow in acidic solution and red violet in alkaline solution. Furthermore, chemical is used as an indicator for metal titrations and also acts as a pH indicator.

The other characteristics of this product can be summarized as: (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 15; (3)Rotatable Bond Count: 10; (4)Tautomer Count: 5; (5)Exact Mass: 760.090288; (6)MonoIsotopic Mass: 760.090288; (7)Topological Polar Surface Area: 259; (8)Heavy Atom Count: 51; (9)Complexity: 1150; (10)Covalently-Bonded Unit Count: 5.

When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin, so people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. Smiles: c12c(C(S(=O)(O2)=O)(c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2)c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2)cccc1.[Na+].[Na+].[Na+].[Na+];
2. InChI: InChI=1/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)46-47(31,44)45)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;/q;4*+1/p-4. 

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