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Sodium Thymol Blue

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Name

Sodium Thymol Blue

EINECS 263-650-6
CAS No. 62625-21-2 Density 0.979 g/mL at 25 °C
PSA 95.04000 LogP 7.49120
Solubility 95% ethanol: 10 mg/mL, clear, dark green Melting Point 283-285 ºC (dec.)(lit.)
Formula C27H29NaO5S Boiling Point N/A
Molecular Weight 510.562 Flash Point N/A
Transport Information N/A Appearance brown powder
Safety 24/25-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 62625-21-2 (Sodium Thymol Blue) Hazard Symbols IrritantXi
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;

 

Sodium Thymol Blue 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.

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