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| CAS No.: | 98-66-8 | |
|---|---|---|
| Name: | 4-Chlorobenzenesulfonic acid | |
| Molecular Structure: | ||
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| Formula: | C6H5ClO3S | |
| Molecular Weight: | 192.623 | |
| Synonyms: | Benzenesulfonicacid, p-chloro- (6CI,7CI,8CI);Benzene-1-chloro-4-sulfonic acid;NSC 9914;p-Chlorobenzenesulfonic acid;p-Chlorophenylsulfonic acid;4-Chloro-benzenesulfonic acid; | |
| EINECS: | 202-690-0 | |
| Density: | 1.551 g/cm3 | |
| Melting Point: | 102 °C | |
| Boiling Point: | 258.6 °C at 760 mmHg | |
| Flash Point: | 108oC | |
| Solubility: | Soluble in water and ethanol | |
| Appearance: | grayish crystals | |
| Hazard Symbols: |
 C
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| Risk Codes: | 22-34 | |
| Safety: | 24/25-26-27-28-36/37/39-45 | |
| Transport Information: | UN 2583 8/PG 2 | |
| PSA: | 62.75000 | |
| LogP: | 2.66750 | |
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| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In acetonitrile at -20℃; for 0.5h; | 100% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1.08333h; Micellar solution; | 94% |
| With dihydrogen peroxide; methyltrioxorhenium(VII) In acetonitrile at 20℃; | 85% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1h; Micellar solution; | 92% |
| Conditions | Yield |
|---|---|
| With sodium hydrogensulfite; pyridinium chlorochromate In neat (no solvent) at 100℃; under 1500.15 Torr; for 0.05h; Reagent/catalyst; Microwave irradiation; | 89% |
| With sulfuric acid; silica gel at 80℃; for 0.5h; | 85% |
| With 1,3-disulfonic acid imidazolonium chloride In water at 50℃; for 0.0833333h; Green chemistry; regioselective reaction; | 82% |
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; Aminoiminomethanesulfinic acid In dimethyl sulfoxide at 100℃; for 14h; Green chemistry; | 74% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; copper(l) chloride at 50 - 60℃; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 25℃; Rate constant; Thermodynamic data; var. conc. of sulfuric acid; other reagent - H2O in dioxane; | |
| With sodium acetate; acetic acid at 25℃; Rate constant; k = 4.33E-5/sec; | |
| With water |
| Conditions | Yield |
|---|---|
| With 1,1-dichloroethane; sulfur trioxide at -12℃; | |
| With sulfuric acid; trifluoroacetic anhydride at 10℃; for 0.166667h; | A 5.4 % Chromat. B 94.6 % Chromat. |
- 67-56-1
methanol
- 20443-71-4
ethyl chlorobenzene-p-sulphonate
A
- 540-67-0
ethyl methyl ether
B
- 98-66-8
4-chloro-benzenesulfonic acid
- 67-56-1
methanol
- 39503-68-9
Benzoin-p-chlorphenylsulfonester
A
- 3524-62-7
benzoin monomethyl ether
B
- 98-66-8
4-chloro-benzenesulfonic acid
| Conditions | Yield |
|---|---|
| at 30 - 50℃; Kinetics; Rate constant; Thermodynamic data; ΔH(excit.), ΔS(excit.); |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The 4-Chlorobenzenesulfonic acid, with its CAS registry number 98-66-8, is a kind of acicular crystal. This is soluble in water and ethanol and it is usually applied as the intermediate of pharmaceutics and dyes, with its product categories including Organic acids; Organic Building Blocks; Sulfonic/Sulfinic Acids; Sulfur Compounds.
The characteristics of this chemical are as below: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.17; (4)ACD/LogD (pH 7.4): -2.17; (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)Index of Refraction: 1.59; (14)Molar Refractivity: 41.92 cm3; (15)Molar Volume: 124.1 cm3; (16)Polarizability: 16.62×10-24 cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.551 g/cm3; (19)Boiling Point: 258.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00696 mmHg at 25°C; (21)Exact Mass: 191.964792; (22)MonoIsotopic Mass: 191.964792; (23)Topological Polar Surface Area: 62.8; (24)Heavy Atom Count: 11; (25)Complexity: 211; (26)Covalently-Bonded Unit Count: 1.
Production method of this chemical: 4-chloro-benzenesulfonamide could react to produce 4-Chlorobenzenesulfonic acid. This reaction happens in the presence of the reagent of N2O4 and the solvent of acetonitrile. And it requires the reaction time of 0.5 hour(s) and the reaction temp. of -20 ℃.
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Use of this chemical: 4-Chlorobenzenesulfonic acid could react with maleimide to produce 3-(4-chloro-benzenesulfonyl)-pyrrolidine-2,5-dione. This reaction could happen in the presence of the solvent of methanol, and it needs the reaction time of 30 min in the condition of heating.
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When you are dealing with this chemical, you should be cautious. For a kind of corrosive chemical, it may destroy living tissue on contact and may then causes burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Then avoid contacting with skin and eyes, and you should take off immediately all contaminated clothing, and wash immediately with plenty of ... (to be specified by the manufacturer) after contacting with skin.
Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC(=CC=C1S(=O)(=O)O)Cl
(2)InChI: InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
(3)InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 500mg/kg (500mg/kg) | Journal of Agricultural and Food Chemistry. Vol. 25, Pg. 501, 1977. |