m-xylene-4-sulfonic acid

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:88-61-9

MDL number:MFCD00007483

EINECS number:201-843-9

RTECS number:ZE5075000

BRN number:None

PubChem ID:None

Physical property data

1. Character: flake or prismatic crystal, containing two molecules of crystal water (water).

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 61-62

5. Boiling point (ºC, normal pressure): Undetermined

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.34

2. Molar volume (cm³/mol): 144.7

3. Isotonic specific volume (90.2K ): 376.8

4. Surface tension (dyne/cm): 45.9

5. Polarizability (10-24cm3): 18.37

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA��: 54.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 240

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13 , The number of determined stereocenters of chemical bonds: 0

14, The number of uncertain stereocenters of chemical bonds: 0

15, The number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

Sulfonate xylene with concentrated sulfuric acid to separate 2,4-xylene sulfonic acid.

Purpose

Pharmaceutical intermediates (by-products of Schistosomiasis 846).