4-sulfophthalic 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:89-08-7

mdl number:mfcd00007494

einecs number:201-881-6

rtecs number:none

brn number:none

pubchem number:24857097

physical property data

1. properties: white to slightly yellow powdery crystal.

2. density (g/ml, 25/4℃): 1.79

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 276℃ (anhydrous), 242℃ (with 2 molecules of crystal water),

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

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa, 25ºc): undetermined

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. explosion lower limit (%, v/v): undetermined

19. solubility: easily soluble in alcohol, slightly soluble in ether and water. can be sublimated.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 49.65

2. molar volume (cm³/mol): 137.2

3. isotonic specific volume (90.2k ): 421.1

4. surface tension (dyne/cm): 88.6

5. polarizability (10-24cm3): 19.68

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): -0.3

2. number of hydrogen bond donors: 3

3. number of hydrogen bond acceptors: 7

4. number of rotatable chemical bonds: 3

5. number of tautomers:

6. topological molecular polar surface area (tpsa): 129

7. number of heavy atoms: 16

8. surface charge: 0

9. complexity: 393

10. number of isotope atoms: 0

11. number of determined atomic stereocenters: 0

12. uncertain atomic stereocenters quantity: 0

13. the number of determined stereocenters of chemical bonds: 0

14. the number of uncertain stereocenters of chemical bonds: 0

15. covalent bonds number of units: 1

properties and stability

none

storage method

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

synthesis method

it is obtained by methoxylation of 2,5-dichloronitrobenzene.

purpose

organic intermediate for the synthesis of red-based rc.