p-Xylenol Blue p-Xylenol 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:125-31-5

MDL number:MFCD00005870

EINECS number:204-736-5

RTECS number:None

BRN number:363132

PubChem ID:None

Physical property data

1. Character: brown crystal (recrystallized from ethanol)

2. Melting point: 212℃

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 110.87

2. Molar volume (cm³/mol): 304.8

3. Isotonic specific volume (90.2K): 842.3

4. Surface tension (dyne/cm): 58.2

5. Polarizability (10-24cm3): 43.95

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: 2

5. Number of tautomers: 45

6. Topological molecule polar surface area 92.2

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 671

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

Basic properties: It is a sulfonphthalein pigment. There are two discoloration ranges: pH value 1.2 to 2.8 red to yellow; pH value 8.0 to 9.6 yellow to blue.

Storage method

Storage: Store in a sealed container at room temperature.

Synthesis method

Brief description of the production method: In the presence of zinc chloride, it is produced by heating o-sulfodichlorobenzoic acid and p-xylenol

Purpose

Usage: Used as acid-base indicator.