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121-03-9

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121-03-9 Usage

Uses

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

Definition

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

Flammability and Explosibility

Nonflammable

Check Digit Verification of cas no

The CAS Registry Mumber 121-03-9 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 1,2 and 1 respectively; the second part has 2 digits, 0 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 121-03:
(5*1)+(4*2)+(3*1)+(2*0)+(1*3)=19
19 % 10 = 9
So 121-03-9 is a valid CAS Registry Number.
InChI:InChI=1/C7H7NO5S/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)

121-03-9SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-nitrotoluene-2-sulfonic acid

1.2 Other means of identification

Product number -
Other names 4-nitrotoluene-2-sulphonic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Intermediates
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:121-03-9 SDS

121-03-9Synthetic route

1-methyl-4-nitrobenzene
99-99-0

1-methyl-4-nitrobenzene

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
With sulfuric acid at 75℃; for 1h;96%
With sulfuric acid at 90℃; for 1h; Substitution;35%
With sulfuric acid
2,2-dimethyl-propanol-1
75-84-3

2,2-dimethyl-propanol-1

2-methyl-5-nitrobenzene-1-sulfonyl chloride
121-02-8

2-methyl-5-nitrobenzene-1-sulfonyl chloride

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
With pyridine In 1,4-dioxane55%
o-toluenesulfonic acid
88-20-0

o-toluenesulfonic acid

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
With nitric acid In water at -5 - 80℃; for 6h;
toluene
108-88-3

toluene

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: nitric acid / man faellt mit Wasser und schuettelt das gefaellte Oel mit Ammoniak
2: sulfuric acid
View Scheme
Multi-step reaction with 2 steps
1: sulfuric acid / -5 - 0 °C / Electric arc
2: nitric acid / water / 6 h / -5 - 80 °C
View Scheme
4-methylisopropylbenzene
99-87-6

4-methylisopropylbenzene

A

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

B

6-nitro-p-cymene-sulfonic acid-(2)

6-nitro-p-cymene-sulfonic acid-(2)

Conditions
ConditionsYield
With sulfuric acid Behandeln des Reaktionsgemisches mit Salpetersaeure bei 40-60grad;
With sulfuric acid Behandeln des Reaktionsgemisches mit Salpeterschwefelsaeure oder Nitraten;
toluene
108-88-3

toluene

A

4-methyl-3-nitro-benzenesulfonic acid
97-06-3

4-methyl-3-nitro-benzenesulfonic acid

B

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
With sulfuric acid dann Zufuegen unter Umschuetteln Salpetersaeure, bis keine Temperaturerhoehung mehr stattfindet; Trennung der Saeuren in Form ihrer Calciumsalze; das Salz der 2-Nitro-toluol-sulfonsaeure-(4) ist das schwerer loesliche;
With sulfuric acid durch Eintragen von Salpetersaeure in das enstandene Gemisch von Toluolsulfonsaeuren;
4-methylisopropylbenzene
99-87-6

4-methylisopropylbenzene

A

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

B

5-isopropyl-2-methyl-3-nitro-benzenesulfonic acid
859185-51-6

5-isopropyl-2-methyl-3-nitro-benzenesulfonic acid

Conditions
ConditionsYield
With sulfuric acid Abkuehlen auf 40grad und anscliessendes Eintragen von Salpetersaeure;
1-methyl-4-nitrobenzene
99-99-0

1-methyl-4-nitrobenzene

sulfur trioxide sulfuric acid-mixtures

sulfur trioxide sulfuric acid-mixtures

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
at 0 - 45℃; Rate constant;
1-methyl-4-nitrobenzene
99-99-0

1-methyl-4-nitrobenzene

sulfuric acid
7664-93-9

sulfuric acid

iodine
7553-56-2

iodine

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
at 140℃;
1-methyl-4-nitrobenzene
99-99-0

1-methyl-4-nitrobenzene

sulfur trioxide sulfuric acid-mixtures

sulfur trioxide sulfuric acid-mixtures

potassium sulfate

potassium sulfate

barium sulfate

barium sulfate

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

Conditions
ConditionsYield
Rate constant;
4-methylisopropylbenzene
99-87-6

4-methylisopropylbenzene

sulfuric acid
7664-93-9

sulfuric acid

A

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

B

6-nitro-p-cymene-sulfonic acid-(2)

6-nitro-p-cymene-sulfonic acid-(2)

Conditions
ConditionsYield
Behandeln des Reaktionsprodukts mit Salpetersaeure bei 40-60grad;
1-methyl-4-nitrobenzene
99-99-0

1-methyl-4-nitrobenzene

sulfuric acid
7664-93-9

sulfuric acid

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4,4'-dinitrostilbene 2,2'-disulfonic acid
1211962-72-9

4,4'-dinitrostilbene 2,2'-disulfonic acid

aqueous KOH-solution

aqueous KOH-solution

A

formic acid
64-18-6

formic acid

B

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4-amino-toluene-2-sulfonic acid
118-88-7

4-amino-toluene-2-sulfonic acid

Conditions
ConditionsYield
Stage #1: 4-nitrotoluene-2-sulfonic acid With iron(II,III) oxide; tetrabutylammomium bromide; iron; iron(II) chloride In water at 110 - 120℃; pH=7.5 - 8;
Stage #2: With ammonium hydroxide In water at 85 - 90℃; for 1.5h; pH=11.2 - 11.5;
Stage #3: With hydrogenchloride In water pH=2 - 3;
98.75%
With hydrogen sulfide; ammonia
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4,4'-dinitrostilbene 2,2'-disulfonic acid
1211962-72-9

4,4'-dinitrostilbene 2,2'-disulfonic acid

Conditions
ConditionsYield
With sodium hydroxide; sodium hypochlorite In water; diethylene glycol at 85℃; for 0.166667h;93%
With chlorine; sodium hydroxide In water at 35 - 45℃; for 1h; Reagent/catalyst; Electric arc;85.5%
With sodium hypochlorite
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4,4'-diaminostilbene-2,2'-disulfonic acid
81-11-8

4,4'-diaminostilbene-2,2'-disulfonic acid

Conditions
ConditionsYield
With hydrazine hydrate; potassium hydroxide In water; diethylene glycol for 3h; Reflux;73%
With alkali Reduktion der erhaltenen Farbstoffe mit Zinn bezw. Zinnchloruer und Salzsaeure;
Multi-step reaction with 2 steps
1: hypochlorite
2: TiCl3; hydrochloric acid
View Scheme
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

2-carboxy-5-nitrobenzenesulfonic acid
22952-26-7

2-carboxy-5-nitrobenzenesulfonic acid

Conditions
ConditionsYield
With potassium permanganate; water at 115℃; for 5h;72%
With potassium permanganate In water at 115℃; for 5h;72%
Stage #1: 4-nitrotoluene-2-sulfonic acid With potassium permanganate; sodium hydroxide In water at 90℃; for 3h;
Stage #2: With hydrogenchloride In water pH=1 - 2;
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

A

4,4'-dinitrostilbene 2,2'-disulfonic acid
1211962-72-9

4,4'-dinitrostilbene 2,2'-disulfonic acid

B

disodium 4,4'-dinitrobibenzyl-2,2'-disulfonate
6268-17-3

disodium 4,4'-dinitrobibenzyl-2,2'-disulfonate

Conditions
ConditionsYield
With sodium hypochlorite In sodium hydroxide at 65℃; for 0.416667h;A n/a
B 65%
pyrrolidine
123-75-1

pyrrolidine

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

3,4,5-trimethoxy-benzaldehyde
86-81-7

3,4,5-trimethoxy-benzaldehyde

(E)‑2‑(3,4,5‑trimethoxystyryl)‑5‑nitrobenzenesulfonate pyrrolidinium

(E)‑2‑(3,4,5‑trimethoxystyryl)‑5‑nitrobenzenesulfonate pyrrolidinium

Conditions
ConditionsYield
Stage #1: 4-nitrotoluene-2-sulfonic acid With sodium carbonate In dimethyl sulfoxide at 20℃; for 0.166667h;
Stage #2: pyrrolidine; 3,4,5-trimethoxy-benzaldehyde In dimethyl sulfoxide at 94℃; for 48h;
53.26%
ethanol
64-17-5

ethanol

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

(R)-5-isopropyl-2-methylcyclohexa-1,3-diene
4221-98-1

(R)-5-isopropyl-2-methylcyclohexa-1,3-diene

1-methyl-4-isopropyl-1,3-cyclohexadiene
99-86-5

1-methyl-4-isopropyl-1,3-cyclohexadiene

Conditions
ConditionsYield
Kinetics;
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

2-chloro-4-nitrotoluene
121-86-8

2-chloro-4-nitrotoluene

Conditions
ConditionsYield
With copper dichloride
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

2-bromo-4-nitrotoluene
7745-93-9

2-bromo-4-nitrotoluene

Conditions
ConditionsYield
With copper(ll) bromide
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

A

4-amino-toluene-2-sulfonic acid
118-88-7

4-amino-toluene-2-sulfonic acid

B

4,4'-azo-bis-toluene-2-sulfonic acid

4,4'-azo-bis-toluene-2-sulfonic acid

Conditions
ConditionsYield
With potassium hydroxide; zinc
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

2,4-dinitrotoluene-6-sulfonic acid
133-62-0

2,4-dinitrotoluene-6-sulfonic acid

Conditions
ConditionsYield
With nitric acid
With sulfuric acid; nitric acid
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4-nitrobenzaldehyde-2-sulphonic acid
43099-64-5

4-nitrobenzaldehyde-2-sulphonic acid

Conditions
ConditionsYield
With sodium hypochlorite
With hypobromite
Multi-step reaction with 2 steps
1: hypochlorite
2: KMnO4
View Scheme
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4,4'-dinitrobibenzyl-2,2'-disulfonic acid
6404-60-0

4,4'-dinitrobibenzyl-2,2'-disulfonic acid

Conditions
ConditionsYield
With sodium hydroxide
With sodium hypochlorite at 40 - 70℃;
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

4,4'-azo-bis-toluene-2-sulfonic acid

4,4'-azo-bis-toluene-2-sulfonic acid

Conditions
ConditionsYield
With potassium hydroxide; zinc
Electrolysis.in alkal. Loesung;
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

5-amino-2-formyl-benzenesulfonic acid
69851-86-1

5-amino-2-formyl-benzenesulfonic acid

Conditions
ConditionsYield
With sulfuric acid; sulfur
With sulfur
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

A

4-amino-toluene-2-sulfonic acid
118-88-7

4-amino-toluene-2-sulfonic acid

B

4,4'-diaminostilbene-2,2'-disulfonic acid
81-11-8

4,4'-diaminostilbene-2,2'-disulfonic acid

Conditions
ConditionsYield
With alkaline solution; zinc
With alkaline solution; zinc
4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

furan-2,3,5(4H)-trione pyridine (1:1)

furan-2,3,5(4H)-trione pyridine (1:1)

p,p'-diaminobiphenyl
92-87-5

p,p'-diaminobiphenyl

Chicago orange

Chicago orange

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

copper (II)-chloride

copper (II)-chloride

2-chloro-4-nitrotoluene
121-86-8

2-chloro-4-nitrotoluene

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

copper (II)-bromide

copper (II)-bromide

2-bromo-4-nitrotoluene
7745-93-9

2-bromo-4-nitrotoluene

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

hydrogen sulfide
7783-06-4

hydrogen sulfide

ammonia
7664-41-7

ammonia

4-amino-toluene-2-sulfonic acid
118-88-7

4-amino-toluene-2-sulfonic acid

hydrogenchloride
7647-01-0

hydrogenchloride

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

tin

tin

4-amino-toluene-2-sulfonic acid
118-88-7

4-amino-toluene-2-sulfonic acid

4-nitrotoluene-2-sulfonic acid
121-03-9

4-nitrotoluene-2-sulfonic acid

zinc

zinc

KOH-solution

KOH-solution

4-amino-toluene-2-sulfonic acid
118-88-7

4-amino-toluene-2-sulfonic acid

Conditions
ConditionsYield
liefert erst 4.4'-Dimethyl-azobenzol-disulfonsaeure-(3.3');

121-03-9Relevant articles and documents

Modified methods for the synthesis of triazinyl fluorescent brightener intermediates

Safaei-Ghomi, Javad,Tajbakhsh, Mahmood,Bamoniri, Abdolhamid,Parach, Ali

, p. 318 - 321 (2003)

The production of triazinyl fluorescent brightener intermediates in high yields is described. The method involves a simplified work-up for the preparation of 4-nitro-toluene-2-sulfonic acid and the use of diethylene glycol instead of water in the preparation of 4,4′-dinitrostilbene-2,2′- disulfonic acid.

P-nitrotoluene-2-sulfonic acid continuous synthesis method

-

Paragraph 0014; 0015; 0016; 0017; 0018; 0019; 0020-0023, (2018/10/11)

Disclosed is a p-nitrotoluene-2-sulfonic acid continuous synthesis method. The p-nitrotoluene-2-sulfonic acid continuous synthesis method comprises melting or dissolving p-nitrotoluene in organic solvent or inorganic solvent, and inletting the melt of solution together with sulfur trioxide mixed gas into a film sulfonation reactor for sulfonation reaction, filtering liquid reaction products containing the inorganic solvent to remove the inorganic solvent and then feeding the reaction products into an ageing tank, or directly feeding the solvent-free or organic solvent-containing liquid reaction products into the ageing tank for stirred ageing; and performing hydrolysis by adding in deionized water to obtain hydrolyzed products, which, if containing no organic solvent, are p-nitrotoluene-2-sulfonic acid, else, performing extraction by adding in deionized water for dissolution in aqueous phase to obtain the p-nitrotoluene-2-sulfonic acid. The p-nitrotoluene-2-sulfonic acid continuous synthesis method has the advantages of being low in production cost, free from producing waste acid, high in safety performance and capable of achieving continuous production.

Clean-chemistry sulfonation of aromatics

Corby, Brian W.,Gray, Anthony D.,Meaney, Padraig J.,Falvey, Michael J.,Lawrence, Gregory P.,Smyth, Timothy P.

, p. 326 - 327 (2007/10/03)

A solution of TFAA/H2SO4 is an atom-efficient liquid-phase system for rapid sulfonation of aromatic structures; H2SO4 is consumed stoichiometrically and the spent trifluoroacetic anhydride (TFAA) is readily recovered as trifluoroacetic acid (TFA) which can be recycled to TFAA.

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