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.