p-Nitrotoluenesulfonic Acid 4-Nitrotoluenesulfonic Acid
Structural formula
| Business number | 03D7 |
|---|---|
| Molecular formula | C7H7NO5S |
| Molecular weight | 217.20 |
| label |
2-Methyl-5-nitrobenzene sulfonic acid, 4-Nitro-o-toluenesulfonic acid, 4-Nitrotoluene-2-sulfonic acid, p-Nitrotoluene orthosulfonic acid, 2-Methyl-5-nitrobenzenesalfonicacid, 2-methyl-5-nitro-benzenesulfonicaci, 2-toluenesulfonicacid,5-nitro, 4-Nitro-o-toluenesulfonic acid, 4-nitrotoluene-2-sulphonic acid, 5-nitro-2-methylbenzenesulfonicacid, 5-nitro-o-toluenesulfonic acid, 5-nitro-o-toluenesulfonicac, Whitening agent |
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.