Thymolphthalein

DYE CONTENT: 95.0% min
LOSS ON DRYING: 3.0% max
CLARITY OF SOLUTION: pass
TRANSITION INTERVAL: pH 8.8 to colourless, pH 10.5 to blue
ABSORPTION: 592 - 596 nm 

The IUPAC name of Thymolphthalein is 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one. With the CAS registry number 125-20-2, it is also named as Phenolphthalein, 5',5''-diisopropyl-2',2''-dimethyl-. The product's categories are miscellaneous biochemicals; analytical chemistry; indicator (pH); pH indicators. It is white fine crystalline powder which is insol in water, soluble in alcohol, acetone and also soluble in dilute alkalies with a blue color, in H₂SO₄ with a carmine-red color. In addition, Thymolphthalein should be sealed in a container which must be kept in a cool, well-ventilated area.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.23; (4)ACD/LogD (pH 7.4): 6.23; (5)ACD/BCF (pH 5.5): 31874.84; (6)ACD/BCF (pH 7.4): 31777.03; (7)ACD/KOC (pH 7.4): 58051.44; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 126.12 cm³; (13)Molar Volume: 362.4 cm³; (14)Polarizability: 50×10^-24 cm³; (15)Surface Tension: 49.5 dyne/cm; (16)Enthalpy of Vaporization: 88.89 kJ/mol; (17)Vapour Pressure: 1.15E-13 mmHg at 25°C; (18)Rotatable Bond Count: 4; (19)Tautomer Count: 45; (20)Exact Mass: 430.214409; (21)MonoIsotopic Mass: 430.214409; (22)Topological Polar Surface Area: 66.8; (23)Heavy Atom Count: 32.

Preparation of Thymolphthalein: Heating the mixture of thymol, phthalic anhydride and anhydrous zinc chloride. Adding ether and benzene, refluxing in a water bath and pouring out the upper solvent. Adding methanol to the solid, heating, and extracting the reagents. Extracted remaining solids with methanol, dropping water until seeing the precipitation, then cooling to get the product.

Uses of Thymolphthalein: It acts as pH indicator, changing from colorless to blue between the pH 9.3 to 10.5. And it is also used as reagent for blood after decolorizing the alkaline soln by boiling with zinc dust.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, So it should be kept away from sources of ignition. And it has limited evidence of a carcinogenic effect. Furthermore, people must not breathe dust and avoid contact with skin and eyes. If you want to contact this product, you must wear suitable protective clothing and gloves. 

People can use the following data to convert to the molecule structure.
1. SMILES: O=C1OC(c2ccccc12)(c3cc(c(O)cc3C)C(C)C)c4cc(c(O)cc4C)C(C)C;
2. InChI: InChI=1/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3.