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).