Thymol Blue Thymol Blue

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:76-61-9

MDL number:MFCD00005869

EINECS number:200-973-3

RTECS number:XP2575000

BRN number:368036

PubChem number:24859654

Physical property data

1. Appearance: Dark blue, green or reddish-purple crystalline powder, with an odor

2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 200-220℃

5. Boiling point (ºC, normal Pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point ( ºC): Uncertain

9. Specific optical rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil and water (octanol/ Log value of the partition coefficient (water): Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Insoluble in water, yellow when soluble in ethanol, blue when soluble in alkali

20. Maximum absorption wavelength: 420nm

Toxicological data

E. coli: 50 umol/L

Ecological data

None yet

NumeratorStructured data

1. Molar refractive index: 129.62

2. Molar volume (cm³/mol): 379.4

3. Isotonic specific volume (90.2K): 1004.5

4. Surface tension (dyne/cm): 49.1

5. Polarizability (10^-24cm³): 51.38

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 45

6. Topological molecule polar surface area 92.2

7. Number of heavy atoms: 33

8. Surface charge: 0

9. Complexity: 751

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Seal and save.

Synthesis method

1. Prepared by the condensation of thymol and o-sulfobenzoic anhydride.

2.Mix benzenesulfonic anhydride, thymol, and anhydrous zinc chloride, heat it, add water to dilute it, and then steam distill it. Unreacted thymol is removed and thymol blue is obtained after cooling.

3.Mix o-sulfonylbenzoyl anhydride, thymol, and anhydrous zinc chloride, and heat with stirring to 105~110℃ for reaction:

After the reaction is completed, add water to dilute and heat, steam out the unreacted thymol, cool and crystallize, and filter. Wash the crystal with a small amount of ethanol, further remove thymol, and then dry it in the air.

Purpose

1. As an acid-base indicator, it has two discoloration ranges, the first discoloration range pH value is 1.2 (red) ~ 2.8 (yellow), and the second discoloration range pH value is 8.0 (yellow) ~ 9.6 (blue). Clinically used as diagnostic medicine.

2. Acid-base indicator, adsorption indicator.