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121-03-9

Basic Information
CAS No.: 121-03-9
Name: 2-Methyl-5-nitrobenzenesulfonic acid
Article Data: 20
Molecular Structure:
Molecular Structure of 121-03-9 (2-Methyl-5-nitrobenzenesulfonic acid)
Formula: C7H7NO5S
Molecular Weight: 217.202
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;
EINECS: 204-445-3
Density: 1.547 g/cm3
Melting Point: 135 °C
Boiling Point: 500oC
Solubility: 667g/L at 23℃
Hazard Symbols: Xn
Risk Codes: 34-41
Safety: 26-36/37/39
PSA: 108.57000
LogP: 2.75390
Synthetic route
99-99-0

1-methyl-4-nitrobenzene

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
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
ConditionsYield
With pyridine In 1,4-dioxane55%
88-20-0

o-toluenesulfonic acid

121-03-9

4-nitrotoluene-2-sulfonic acid

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

toluene

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
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
ConditionsYield
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
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;
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
at 140℃;
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
ConditionsYield
Rate constant;
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    Chemical Name: 2-Methyl-5-nitrobenzenesulfonic acid CAS No.: 121-03-9 Molecular Fomula: C7H7NO5S Chemical Structure: Molecular weight: 217.2 Appearance: Milky white crystal Assay: 80% Appearance:White

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Consensus Reports

Reported in EPA TSCA Inventory.

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.