2-Methyl-5-nitrobenzenesulfonic acid supplier

Name
2-Methyl-5-nitrobenzenesulfonic acid
EINECS 204-445-3
CAS No. 121-03-9
Article Data20
CAS DataBase
Density 1.547 g/cm³
Solubility 667g/L at 23℃
Melting Point 135 °C
Formula C₇H₇NO₅S
Boiling Point 500oC
Molecular Weight 217.202
Flash Point
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 34-41
Molecular Structure
Hazard Symbols Xn
Synonyms o-Toluenesulfonicacid, 5-nitro- (6CI,7CI,8CI);4-Nitro-2-toluenesulfonic acid;5-Nitro-2-methylbenzenesulfonic acid;5-Nitro-o-toluenesulfonic acid;NSC 9580;PNTOS;p-Nitrotoluene-o-sulfonic acid;2-Methyl-5-nitrobenzenesulfonic acid;
PSA 108.57000
LogP 2.75390

Synthetic route

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

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

Conditions

Conditions	Yield
With sulfuric acid at 75℃; for 1h;	96%
With sulfuric acid at 90℃; for 1h; Substitution;	35%
With sulfuric acid

: 75-84-3
2,2-dimethyl-propanol-1

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

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

Conditions

Conditions	Yield
With pyridine In 1,4-dioxane	55%

: 88-20-0
o-toluenesulfonic acid

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

Conditions

Conditions	Yield
With nitric acid In water at -5 - 80℃; for 6h;

: 108-88-3
toluene

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

Conditions

Conditions	Yield
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

: 99-87-6
4-methylisopropylbenzene

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

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

Conditions

Conditions	Yield
With sulfuric acid Behandeln des Reaktionsgemisches mit Salpetersaeure bei 40-60grad;
With sulfuric acid Behandeln des Reaktionsgemisches mit Salpeterschwefelsaeure oder Nitraten;

: 108-88-3
toluene

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

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

Conditions

Conditions	Yield
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;

: 99-87-6
4-methylisopropylbenzene

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

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

Conditions

Conditions	Yield
With sulfuric acid Abkuehlen auf 40grad und anscliessendes Eintragen von Salpetersaeure;

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

sulfur trioxide sulfuric acid-mixtures: sulfur trioxide sulfuric acid-mixtures

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

Conditions

Conditions	Yield
at 0 - 45℃; Rate constant;

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

: 7664-93-9
sulfuric acid

: 7553-56-2
iodine

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

Conditions

Conditions	Yield
at 140℃;

...Expand

: 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

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

Conditions

Conditions	Yield
Rate constant;

...Expand

: 99-87-6
4-methylisopropylbenzene

: 7664-93-9
sulfuric acid

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

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

Conditions

Conditions	Yield
Behandeln des Reaktionsprodukts mit Salpetersaeure bei 40-60grad;

...Expand

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

: 7664-93-9
sulfuric acid

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

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

aqueous KOH-solution: aqueous KOH-solution

A: 64-18-6
formic acid

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

...Expand

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

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

Conditions

Conditions	Yield
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

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

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

Conditions

Conditions	Yield
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

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

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

Conditions

Conditions	Yield
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

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

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

Conditions

Conditions	Yield
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;

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

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

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

Conditions

Conditions	Yield
With sodium hypochlorite In sodium hydroxide at 65℃; for 0.416667h;	A n/a B 65%

: 123-75-1
pyrrolidine

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

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

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

Conditions

Conditions	Yield
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%

...Expand

: 64-17-5
ethanol

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

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

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

Conditions

Conditions	Yield
Kinetics;

...Expand

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

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

Conditions

Conditions	Yield
With copper dichloride

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

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

Conditions

Conditions	Yield
With copper(ll) bromide

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

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

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

Conditions

Conditions	Yield
With potassium hydroxide; zinc

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

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

Conditions

Conditions	Yield
With nitric acid
With sulfuric acid; nitric acid

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

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

Conditions

Conditions	Yield
With sodium hypochlorite
With hypobromite
Multi-step reaction with 2 steps 1: hypochlorite 2: KMnO4 View Scheme

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

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

Conditions

Conditions	Yield
With sodium hydroxide
With sodium hypochlorite at 40 - 70℃;

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

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

Conditions

Conditions	Yield
With potassium hydroxide; zinc
Electrolysis.in alkal. Loesung;

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

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

Conditions

Conditions	Yield
With sulfuric acid; sulfur
With sulfur

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

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

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

Conditions

Conditions	Yield
With alkaline solution; zinc
With alkaline solution; zinc

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

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

: 92-87-5
p,p'-diaminobiphenyl

Chicago orange: Chicago orange

...Expand

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

copper (II)-chloride: copper (II)-chloride

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

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

copper (II)-bromide: copper (II)-bromide

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

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

: 7783-06-4
hydrogen sulfide

: 7664-41-7
ammonia

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

...Expand

: 7647-01-0
hydrogenchloride

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

tin: tin

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

...Expand

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

zinc: zinc

KOH-solution: KOH-solution

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

Conditions

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

...Expand

2-Methyl-5-nitrobenzenesulfonic acid Consensus Reports

Reported in EPA TSCA Inventory.

2-Methyl-5-nitrobenzenesulfonic acid Specification

The 2-Methyl-5-nitrobenzenesulfonic acid, with the CAS registry number 121-03-9, is also known as 2-Toluenesulfonic acid, 5-nitro. It belongs to the product category of Intermediates of Dyes and Pigments. Its EINECS registry number is 204-445-3. This chemical's molecular formula is C₇H₇NO₅S and molecular weight is 217.2. Its IUPAC name is called 2-methyl-5-nitrobenzenesulfonic acid. This chemical's classification code is Skin / Eye Irritant. 2-Methyl-5-nitrobenzenesulfonic acid is used as fluorescent brighteners and dyes intermediates.

Physical properties of 2-Methyl-5-nitrobenzenesulfonic acid are: (1)ACD/LogP: -0.313; (2)ACD/LogD (pH 5.5): -3.81; (3)ACD/LogD (pH 7.4): -3.81; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.596 ; (12)Molar Refractivity: 47.759 cm³; (13)Molar Volume: 140.327 cm³; (14)Polarizability: 18.933 10-24cm³; (15)Surface Tension: 63.1689987182617 dyne/cm; (16)Density: 1.548 g/cm³;

Preparation of 2-Methyl-5-nitrobenzenesulfonic acid: this chemical can be prepared by 1-methyl-4-nitro-benzene. This reaction will need reagent oleum. The reaction time is 1 hour with reaction temperature of 75 °C. The yield is about 96%.

2-Methyl-5-nitrobenzenesulfonic acid can be prepared by 1-methyl-4-nitro-benzene

Uses of 2-Methyl-5-nitrobenzenesulfonic acid: it can be used to produce 4,4'-dinitro-bibenzyl-2,2'-disulfonic acid; disodium-compound at temperature of 65 °C. This reaction will need reagent NaOCl and solvent aq. NaOH with reaction time of 25 min. The yield is about 65%.

2-Methyl-5-nitrobenzenesulfonic acid can be used to produce 4,4'-dinitro-bibenzyl-2,2'-disulfonic acid; disodium-compound

When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns. There will be a risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
(2)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)
(3)InChIKey: ZDTXQHVBLWYPHS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	3710mg/kg (3710mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.

Product Name

2-Methyl-5-nitrobenzenesulfonic acid

Synthetic route

2-Methyl-5-nitrobenzenesulfonic acid Consensus Reports

2-Methyl-5-nitrobenzenesulfonic acid Specification

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