p-nitrotoluenesulfonic acid 4-nitrotoluenesulfonic 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:121-03-9

mdl number:mfcd00024914

einecs number:204-445-3

rtecs number:db7175000

brn number:none

pubchem id:none

physical property data

1. appearance: plate-shaped crystal (recrystallized from water)

2. melting point (℃): 133.5

3. solubility: soluble in ethanol, ether, chloroform.

toxicological data

1. acute toxicity: rat oral ld50: 3710mg/kg

ecological data

none

molecular structure data

none

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): 0.9

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 1

5. number of tautomers:

6. topological molecular polar surface area (tpsa): 97.5

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 314

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 number: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

storage method

none

synthesis method

it is derived from the sulfonation of p-nitrotoluene. inhale the molten p-nitrotoluene into the glass-lined reaction pot, add 980kg of 20% fuming sulfuric acid, and control the temperature not to exceed 90°c. after adding, raise the temperature to 105-110℃ and keep it warm for 1 hour. reactionafter completion, cool to 70°c and add water to dilute. stir below 100°c for 30 minutes, cool to 25°c, adjust the acidity and then filter. the filter cake is 2-methyl-5-nitrobenzene sulfonic acid.

purpose

dye intermediates. it is mainly used to prepare stilbene-based direct dyes such as direct yellow r, and is also used to produce dsd acid, fluorescent whitening agents, etc.