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| CAS No.: | 104-15-4 |
|---|---|
| Name: | p-Toluenesulfonic acid |
| Article Data: | 298 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H8O3S |
| Molecular Weight: | 172.205 |
| Synonyms: | P-Toluene sulfonic acid monohydrate;2-Toluene Sulfonic Acid;4-Toluene sulfonic acid;P-Toluosulfonic Acid Monohydrate;Methylbenzenesulfonic acid;Toluene-p-sulfonate;4-methylbenzenesulfonic acid;Cyzac 4040;4-Toluenesulfonic acid;Cyclophil P T S A;Benzenesulfonic acid, methyl-;p-toluene sulfonic acid;Toluene-4-sulfonic acid;ar-Toluenesulfonic acid;Kyselina p-toluenesulfonova;p-Toluene-sulfonic acid;Toluene-4-sulfonate;Benzenesulfonic acid, 4-methyl-;Benzenesulfonic acid,4-methyl-;Eltesol;p-Tolylsulfonic acid;p-Methylbenzene sulfonic acid;toluene-4-sulphonic acid;o-toluenesulfonic Acid; |
| EINECS: | 203-180-0 |
| Density: | 1.34 g/cm3 |
| Melting Point: | 106~107 °C |
| Boiling Point: | 116 °C |
| Flash Point: | 41 °C |
| Solubility: | soluble |
| Appearance: | clear colorless to light yellow solution |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-10 |
| Safety: | 45-26-23 |
| Transport Information: | UN 2585 |
| PSA: | 62.75000 |
| LogP: | 2.32250 |
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| Conditions | Yield |
|---|---|
| With copper(l) iodide; N,N,N,N,-tetramethylethylenediamine; water; phenylzinc(II) bromide In tetrahydrofuran at 0 - 20℃; Inert atmosphere; | 100% |
| Stage #1: p-toluenesulfonyl chloride With dmap; N-ethyl-N,N-diisopropylamine In dichloromethane at 22℃; Stage #2: With trifluoroacetic acid In dichloromethane Further stages.; | 95% |
| With pyridine; dmap In dichloromethane | 82% |
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In tetrachloromethane; diethyl ether for 2.5h; Ambient temperature; | 100% |
| With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1.16667h; Micellar solution; | 95% |
| With HOF* CH3CN In dichloromethane at 0℃; | 90% |
| With dihydrogen peroxide; methyltrioxorhenium(VII) In acetonitrile at 20℃; | 87% |
| Multi-step reaction with 2 steps 1: pyridine / acetonitrile / Heating 2: hydrogenchloride; water / 40 °C View Scheme |
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1-(p-methylbenzenesulfonoyloxy)-2(1H)-quinolone
A
- 104-15-4
toluene-4-sulfonic acid
B
- 58-57-1
1-hydroxycarbostyril
| Conditions | Yield |
|---|---|
| With sodium hydroxide In tetrahydrofuran for 2h; Product distribution; Ambient temperature; | A n/a B 98% |
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triethylammonium toluene-p-sulfonate
- 104-15-4
toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid In water pH=3; | 97.5% |
A
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C16H10O3S
B
- 104-15-4
toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| In chloroform-d1 for 0.233333h; Photolysis; Inert atmosphere; | A n/a B 97% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1h; Micellar solution; | 94% |
| Conditions | Yield |
|---|---|
| With sulfur trioxide at 35 - 65℃; Temperature; Inert atmosphere; | 93.3% |
| With sodium hydrogensulfite; pyridinium chlorochromate In neat (no solvent) at 100℃; under 1500.15 Torr; for 0.0666667h; Reagent/catalyst; Microwave irradiation; | 93% |
| With 1,3-disulfonic acid imidazolonium chloride In water at 50℃; for 0.05h; Green chemistry; regioselective reaction; | 72% |
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toluene-4-sulfonic acid 2,2,2-trifluoro-1-p-tolyl-ethyl ester
- 104-15-4
toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In water at 20℃; for 2h; | 91% |
- 64-04-0
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- 98-59-9
p-toluenesulfonyl chloride
A
- 5450-75-9
4-methyl-N-(2-phenylethyl)benzenesulfonamide
B
- 104-15-4
toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; hexane at -50℃; for 2h; Product distribution; Mechanism; further amines; | A 90% B 10% |
| With n-butyllithium 1) THF, hexane, -10 deg C, 15 min, 2) THF, hexane, -50 deg C, 2 h; Yield given. Multistep reaction. Yields of byproduct given; |
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phenylmethyl 3,5,6,7,8,8a-hexahydro-5,5,8a-trimethyl-6-(trifluoroacetylamino)-(6β,8aβ)-2(1H)-isoquinolinecarboxylate
B
- 104-15-4
toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| In ethanol; di-isopropyl ether; palladium | A n/a B 90% |
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Chemistry
The Molecular Structure of p-Toluenesulfonic acid (CAS NO.104-15-4):
Empirical Formula: C7H8O3S
Molecular Weight: 172.2016
IUPAC Name: 4-methylbenzenesulfonic acid
Appearance: Clear colorless to light yellow solution
Product Categories: FINE Chemical & INTERMEDIATES;Organics
Nominal Mass: 172 Da
Average Mass: 172.2016 Da
Monoisotopic Mass: 172.019414 Da
Index of Refraction: 1.562
Molar Refractivity: 41.72 cm3
Molar Volume: 128.4 cm3
Surface Tension: 48.2 dyne/cm
Density: 1.34 g/cm3
Boiling point: 116 ºC
Refractive index: 1.3825-1.3845
Flash point: 41 ºC
Storage temp: Flammables area
Water Solubility: soluble
InChI
InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
Smiles
S(c1ccc(C)cc1)(O)(=O)=O
It is abbreviated as TsOH,it is white solid , soluble in water, alcohols, and other polar organic solvents. Most often, TsOH refers to the monohydrate, TsOH.H2O.
Uses
p-Toluenesulfonic acid (CAS NO.104-15-4) is used for pharmaceutical, pesticide, dyestuff, also used in plastics and detergent and printing coatings.
Production
p-Toluenesulfonic acid (CAS NO.104-15-4) is prepared on an industrial scale by the sulfonation of toluene. Common impurities include benzenesulfonic acid and sulfuric acid. Impurities can be removed by recrystallization from concentrated hydrochloric acid followed by azeotropic drying.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| quail | LD50 | oral | > 316mg/kg (316mg/kg) | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982. | |
| rat | LD50 | oral | 2480mg/kg (2480mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986 |
Safety Profile
Hazard Codes: 
C
Risk Statements: 34-10
R34: Causes burns
R10: Flammable
Safety Statements: 45-26-23
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S23: Do not breathe vapour
RIDADR: 2585
HazardClass: 8
PackingGroup: III
Specification
p-Toluenesulfonic acid (CAS NO.104-15-4) is also called as 4-Methylbenzenesulfonic acid ; 4-Toluenesulfonic acid ; Benzenesulfonic acid, 4-methyl- ; Toluene sulfonic acid ; 4-Methylbenzenesulfonic acid ; 4-Toluenesulfonic acid ; Benzenesulfonic acid, 4-methyl- ; Eltesol ; Kyselina p-toluenesulfonova ; Methylbenzenesulfonic acid ; Toluenesulfonic acid ; Toluenesulfonic acid (VAN) ; p-Toluene sulfonate ; p-Toluenesulphonic acid ; p-Toluolenesulfonic acid ; Toluene-4-sulphonic acid ; Benzenesulfonic acid, 4-methyl- ; Toluenesulfonic acid ; p-Toluenesulfonic acid .