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| CAS No.: | 62625-21-2 |
|---|---|
| Name: | Sodium Thymol Blue |
| Molecular Structure: | |
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| Formula: | C27H29NaO5S |
| Molecular Weight: | 510.562 |
| Synonyms: | 2-[(4-hydroxy-5-methyl-2-propan-2-yl-phenyl)-(5-methyl-4-oxo-2-propan-2-yl-1-cyclohexa-2,5-dienylidene)methyl]benzenesulfonate;THYMOL BLUE SODIUM SALT;THYMOL BLUE SODIUM SALT WATER SOLUBLE; |
| EINECS: | 263-650-6 |
| Density: | 0.979 g/mL at 25 °C |
| Melting Point: | 283-285 ºC (dec.)(lit.) |
| Solubility: | 95% ethanol: 10 mg/mL, clear, dark green |
| Appearance: | brown powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 95.04000 |
| LogP: | 7.49120 |
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Specification
The IUPAC name of Sodium Thymol Blue is sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate. With the CAS registry number 62625-21-2, it is also named as Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, monosodium salt. The product's categories are organics; analytical chemistry; indicator (pH); pH indicators. It is brown powder which is stable. In addition, Sodium Thymol Blue acts as a pH indicator which has two color ranges: (1) it changes from pink to yellow between the pH 1.2-2.8 in acid range; (2) it changes from yellow to blue between the pH 8.0-9.2 in basic range.
The other characteristics of this product can be summarized as: (1)#H bond acceptors: 5; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 6; (4)Rotatable Bond Count: 4; (5)Tautomer Count: 9; (6)Exact Mass: 488.163339; (7)MonoIsotopic Mass: 488.163339; (8)Topological Polar Surface Area: 95; (9)Heavy Atom Count: 34; (10)Complexity: 795; (11)Undefined Atom StereoCenter Count: 1; (12)Covalently-Bonded Unit Count: 2.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should 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+].CC(C)c1cc(c(C)cc1[O-])C3(OS(=O)(=O)c2ccccc23)c4cc(C(C)C)c([O-])cc4C;
2. InChI: InChI=1/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-2.