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| CAS No.: | 62625-29-0 |
|---|---|
| Name: | Cresol Red |
| Molecular Structure: | |
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| Formula: | C21H17NaO5S |
| Molecular Weight: | 404.41 |
| Synonyms: | Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, S,S-dioxide,monosodium salt;Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, monosodium salt(9CI); |
| EINECS: | 263-654-8 |
| Density: | 1.404g/cm3 |
| Melting Point: | 250 °C (dec.)(lit.) |
| Boiling Point: | 561.9oC at 760 mmHg |
| Flash Point: | 293.6oC |
| Solubility: | soluble in water |
| Appearance: | Brown powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 102.88000 |
| LogP: | 4.57260 |
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Specification
The IUPAC name of Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, sodium salt(1:1) is sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate. With the CAS registry number 62625-29-0, it is also named as Cresol red sodium salt. The product's categories are analytical chemistry; indicator (pH); pH indicators; stains and dyes. It is brown powder which is easily soluble in alcohol and dilute alkali hydroxide solution, and soluble in water. In addition, this chemical is used as acid-base indicator.
The other characteristics of this product can be summarized as: (1)#H bond acceptors: 5; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 4; (4)Rotatable Bond Count: 2; (5)Tautomer Count: 3; (6)Exact Mass: 404.069439; (7)MonoIsotopic Mass: 404.069439; (8)Topological Polar Surface Area: 95; (9)Heavy Atom Count: 28; (10)Undefined Atom StereoCenter Count: 1; (11)Covalently-Bonded Unit Count: 2.
When you are using this chemical, please be cautious about it as the following:
The Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, sodium salt(1:1) is harmful by inhalation, in contact with skin and if swallowed. And it is 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.
People can use the following data to convert to the molecule structure.
1. SMILES: [Na+].[O-]c1ccc(cc1C)C3(OS(=O)(=O)c2ccccc23)c4ccc([O-])c(C)c4;
2. InChI: InChI=1/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-2.