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4-Nitrotoluene-2-sulfonic Acid

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4-Nitrotoluene-2-sulfonic Acid Basic information

Product Name:
4-Nitrotoluene-2-sulfonic Acid
Synonyms:
  • 2-Methyl-5-nitrobenzenesalfonicacid
  • 2-methyl-5-nitro-benzenesulfonicaci
  • 2-toluenesulfonicacid,5-nitro
  • 4-Nitro-o-toluenesulfonicacid
  • 4-nitrotoluene-2-sulphonicacid
  • 5-nitro-2-methylbenzenesulfonicacid
  • 5-nitro-o-toluenesulfonicaci
  • 5-nitro-o-toluenesulfonicacid
CAS:
121-03-9
MF:
C7H7NO5S
MW:
217.2
EINECS:
204-445-3
Product Categories:
  • Intermediates of Dyes and Pigments
Mol File:
121-03-9.mol
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4-Nitrotoluene-2-sulfonic Acid Chemical Properties

Melting point:
135°C
Boiling point:
500°C (rough estimate)
Density 
1.6040 (rough estimate)
vapor pressure 
0Pa at 20℃
refractive index 
1.6100 (estimate)
storage temp. 
Sealed in dry,Room Temperature
solubility 
Methanol (Slightly), Water (Slightly)
pka
-1.14±0.33(Predicted)
form 
Solid
color 
Very Dark Brown
Water Solubility 
667g/L at 23℃
InChI
InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N
SMILES
C1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C
CAS DataBase Reference
121-03-9(CAS DataBase Reference)
EPA Substance Registry System
Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9)
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Safety Information

Hazard Codes 
Xn
Risk Statements 
34-41-43-36-22
Safety Statements 
26-36/37/39-39-36/37
RIDADR 
3261
RTECS 
DB7175000
HS Code 
2904.99.4700
HazardClass 
8
PackingGroup 
III
Hazardous Substances Data
121-03-9(Hazardous Substances Data)
Toxicity
rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
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4-Nitrotoluene-2-sulfonic Acid Usage And Synthesis

Uses

5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.

Production Methods

4-Nitrotoluene is sulfonated with 25 % oleum at 60 ℃ and worked up to give a solution of the sodium salt of 2-Methyl-5-nitrobenzenesulfonic acid.

Application

4-Nitrotoluene-2-sulfonic acid is an essential intermediate for producing fluorescent whitening agents, thousands of tons of which are manufactured annually. It is used principally as starting material for the production of 4,4'-dinitrostilbene-2,2'-disulfonic acid, which in turn is used for the manufacture of a host of fluorescent whitening agents based on cyanuric chloride of the 4,4'-bis([1,3,5-triazin-2-yl]amino)-stilbene-2,2'-disulfonic acid type. Further substantial amounts of 4-nitrotoluene-2-sulfonic acid are required to synthesize fluorescent whitening agents with other basic structures and of various dyes.

Definition

ChEBI: The arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.

Flammability and Explosibility

Non flammable

4-Nitrotoluene-2-sulfonic Acid Preparation Products And Raw materials

Raw materials

Preparation Products

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