4-Nitrotoluene-2-sulfonic Acid Property

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)

Safety

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.

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Danger

Hazard statements

H290May be corrosive to metals

H314Causes severe skin burns and eye damage

H412Harmful to aquatic life with long lasting effects

Precautionary statements

P234Keep only in original container.

P260Do not breathe dust/fume/gas/mist/vapours/spray.

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P273Avoid release to the environment.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P301+P330+P331IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.

P363Wash contaminated clothing before reuse.

P390Absorb spillage to prevent material damage.

P405Store locked up.

P406Store in corrosive resistant/… container with a resistant inner liner.

P501Dispose of contents/container to..…

4-Nitrotoluene-2-sulfonic Acid Chemical Properties,Usage,Production

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