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4-Chlorbenzolsulfonsure
P-CHLOROBENZENESULFONIC ACID · chlorobenzenesulfonic acid · Closylate · fonic Acid Hydrate · p-chlorophenylsulfonicacid · p-chloro-benzenesulfonicaci · 4-chloro-benzenesulfonicaci · 4-Chlorobenzenesulfonec acid
Identifikatoren & physikalische Daten
| CAS No. | 98-66-8 |
|---|---|
| Summenformel | C6H5ClO3S |
| Durchschnittliche Molmasse | 192,62 g/mol |
| Monoisotopische Masse | 191,9647927 g/mol |
| SMILES | O=S(=O)(O)c1ccc(Cl)cc1 |
| InChIKey | RJWBTWIBUIGANW-UHFFFAOYSA-N |
| PubChem CID | 7400 |
| ChEMBL | CHEMBL1224628 |
| EC No. | 202-690-0 |
| DTXSID | DTXSID7044473 |
| Lokaler Name | 4-Chlorbenzolsulfonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 210 |
| Schmelzpunkt | 67 °C102 °C |
| Collision Cross Section | 133.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7044473] |
| Siedepunkt | 149 °C/22 mmHg (lit.) |
| Dichte | 1.449 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Sparingly)very faint turbidity |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | -0.83±0.50(Predicted) |
| Farbe | White to Light yellow to Light orange |
| Merck | 14,2122 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| InChI | 1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10) |
| InChIKey | RJWBTWIBUIGANW-UHFFFAOYSA-N |
| SMILES | OS(=O)(=O)c1ccc(Cl)cc1 |
| CAS Datenbank | 98-66-8(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Chlorobenzene sulfonic acid(98-66-8) |
| EPA chemische Informationen | Benzenesulfonic acid, 4-chloro- (98-66-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (90.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 61 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 13-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18843 |
| Hazard Classes and Categories | Acute Tox. 4 (90.2%) |
| Protective Action Criteria (PAC) | 1.5 [mg/m3]17 [mg/m3]99 [mg/m3] |
| RAIS Toxicity Values | 0.1SCREEN CurrentPPRTV Current |
| EPA Provisional Peer-Reviewed Toxicity Values | p-Chlorobenzene sulfonic acidPDF DocumentInadequate information to assess carcinogenic potential2017 |
| Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 | 6.30e+038.20e+042.00e+031.00e+024.70e-011.00e-01 |
| Hazard Quotient Level 3 or Cancer Risk Level 1E-04 | 1.90e+042.50e+056.00e+031.00e+021.00e-01Volatile |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2583 8/PG 2 |
Anwendungen & Verwendung
Beschreibung
4-Chlorobenzenesulfonic acid is soluble in water and ethanol. Prepared by sulfonation of chlorobenzene with sulfuric acid; the water formed in the reaction is removed continuously. It can be hydrolyzed to chlorobenzene with steam at 190℃ and is used in the manufacture of 4-chloro-3-nitroben- zenesulfonic acid.
Verwenden
4-Chlorobenzenesulfonic acid was employed as anion dopants for the matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) of neutral oligosaccharides.