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