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| CAS No.: | 6192-52-5 |
|---|---|
| Name: | p-Toluenesulfonic acid monohydrate |
| Molecular Structure: | |
|
|
|
| Formula: | C7H8O3S. H2O |
| Molecular Weight: | 190.22 |
| Synonyms: | Benzenesulfonicacid, 4-methyl-, monohydrate (9CI);4-Methylbenzenesulfonic acid monohydrate;4-Toluenesulfonic acid monohydrate; |
| EINECS: | 203-180-0 |
| Density: | 1.24 g/cm3 |
| Melting Point: | 96-99 °C(lit.) |
| Boiling Point: | 428.9 °C at 760 mmHg |
| Flash Point: | 213.2 °C |
| Solubility: | Soluble in water |
| Appearance: | white crystals |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| Transport Information: | UN 2585 8/PG 3 |
| PSA: | 71.98000 |
| LogP: | 2.25820 |
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- 6192-52-5
p-toluenesulfonic acid monohydrate
- 112246-30-7
dihydrido(η-cyclopentadienyl)bis(triphenylphosphine)osmium(IV)(p-toluenesulphonate)
| Conditions | Yield |
|---|---|
| In methanol mixture heated for 2 min at 40°C; evaporated, washed with water, decanted, dried; | 100% |
- 1204316-79-9
1,1,1-trioctyl-1-methylphosphonium methylcarbonate
- 6192-52-5
p-toluenesulfonic acid monohydrate
- 1204316-80-2
tri-n-octyl(methyl)phosphonium tosylate
| Conditions | Yield |
|---|---|
| In methanol at 40℃; for 1h; | 100% |
- 120256-45-3
tri-n-butyl(methyl)phosphonium methyl carbonate
- 6192-52-5
p-toluenesulfonic acid monohydrate
- 55767-12-9
tributyl(methyl)phosphonium 4-methylbenzenesulfonate
| Conditions | Yield |
|---|---|
| In methanol at 40℃; for 1h; | 100% |
- 1258887-13-6
tri-n-hexyl(methyl)phosphonium methyl carbonate
- 6192-52-5
p-toluenesulfonic acid monohydrate
- 1258887-11-4
tri-n-hexyl(methyl)phosphonium tosylate
| Conditions | Yield |
|---|---|
| In methanol at 40℃; for 1h; | 100% |
- 6192-52-5
p-toluenesulfonic acid monohydrate
| Conditions | Yield |
|---|---|
| In methanol at 20℃; for 2.5h; | 100% |
| Conditions | Yield |
|---|---|
| In dichloromethane for 16h; | 100% |
- 6192-52-5
p-toluenesulfonic acid monohydrate
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In acetonitrile at 30℃; for 0.5h; Inert atmosphere; | 99.1% |
- 6192-52-5
p-toluenesulfonic acid monohydrate
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N-Boc O-tosyl L-homoserine benzyl ester
- 116393-81-8
O-benzenesulphonyl benzyl L-homoserine tosylate
| Conditions | Yield |
|---|---|
| In ethanol | 99% |
| Conditions | Yield |
|---|---|
| In dioxane heated at 40°C for 10 min; filtered, dried (vac.); | 99% |
| In CH2Cl2 heated at 40°C for 1 min; filtered, dried (vac.); | 99% |
- 16728-01-1
1-(4-methoxyphenyl)-1-cyclopropanecarboxylic acid
- 6192-52-5
p-toluenesulfonic acid monohydrate
- 779206-51-8
1-(4-methoxyphenyl)cyclopropanecarboxylic acid methyl ester
| Conditions | Yield |
|---|---|
| In methanol; ethyl acetate | 99% |
| In methanol; ethyl acetate | 99% |
| In methanol; ethyl acetate | 99% |
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Specification
The p-Toluenesulfonic acid monohydrate, with its CAS registry number 6192-52-5, has the IUPAC name of 4-methylbenzenesulfonic acid hydrate. For being a kind of white crystals, it is stable chemically but hygroscopic. And it is also incompatible with strong oxidizing agents, strong bases, and most common metals.
The characteristics of this chemical are as below: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -2.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.75 ; (13)Flash Point: 213.2 °C; (14)Enthalpy of Vaporization: 72.11 kJ/mol; (15)Boiling Point: 428.9 °C at 760 mmHg; (16)Vapour Pressure: 4.06E-08 mmHg at 25°C; (17)Exact Mass: 190.029979; (18)MonoIsotopic Mass: 190.029979; (19)Topological Polar Surface Area: 63.8; (20)Heavy Atom Count: 12; (21)Complexity: 206.
Use of this chemical: p-Toluenesulfonic acid monohydrate could react with 1-acetoxy-hexane to produce 1-(toluene-4-sulfonyloxy)-hexane. This reaction could happen in the presence of the solvent of benzene, and it needs the reaction temperature of 24 hours with the yield of 20 %.
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When you are dealing with this kind of chemical, you should be cautious. This is a kind of irritant chemical which is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable gloves. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.O
(2)InChI: InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
(3)InChIKey: KJIFKLIQANRMOU-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 1683mg/kg (1683mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Toksikologicheskii Vestnik. Vol. (6), Pg. 29, 1997. |
| rat | LD50 | oral | 2570mg/kg (2570mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Toksikologicheskii Vestnik. Vol. (6), Pg. 29, 1997. |