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.