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4,4'-(3H-2,1-Benzoxathiol-3-yliden)bis[2-chlorphenol]S,S-dioxid
CPR · Nsc 7828 · BETZ 0416 · chlorphenolred · ChlorophenolRe · CHLOROPHENOL RED · ChlorotexReagent · ChlorophenolRedGr
![Molekülstruktur von 4,4'-(3H-2,1-Benzoxathiol-3-yliden)bis[2-chlorphenol]S,S-dioxid](/img/chemical/20486.png)
Identifikatoren & physikalische Daten
| CAS No. | 4430-20-0 |
|---|---|
| Summenformel | C19H12Cl2O5S |
| Durchschnittliche Molmasse | 423,3 g/mol |
| Monoisotopische Masse | 421,97824984 g/mol |
| SMILES | O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21 |
| InChIKey | WWAABJGNHFGXSJ-UHFFFAOYSA-N |
| PubChem CID | 20486 |
| EC No. | 224-619-2 |
| DTXSID | DTXSID4063450 |
| Lokaler Name | 4,4'-(3H-2,1-Benzoxathiol-3-yliden)bis[2-chlorphenol]S,S-dioxid |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 92,2 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 625 |
| Stoffklassen | Dyes -> Di- and Triaryl Dyes |
| Schmelzpunkt | 261 - 262 °C261 °C |
| Physical Description | Brown to dark reddish brown crystalline powder[Acros Organics MSDS]Solid |
| Siedepunkt | 583.0±50.0 °C(Predicted) |
| Dichte | 1.4641 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Solubility Sparingly soluble in watersoluble in ethanolinsoluble |
| pKa (Säurekonstante) | 6.0(at 25℃) |
| Aggregatzustand | Liquid |
| Farbe | White to cream |
| pH | 4.8-6.7, yellow to violet |
| BRN | 354053 |
| Hauptanwendungen | Waveguide, sol-gel matrix, display device, tin electroplating process, inks, lubricants, detergents, preservation of cut flowers, cosmetics, identifying fresh and stale rice, determining acidity in wine, food storage, detecting lactic acid bacteria, enzyme assays, diagnosis of bacterial and fungal infection, oral hygiene products |
| InChI | 1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H |
| InChIKey | WWAABJGNHFGXSJ-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1Cl)C2(OS(=O)(=O)c3ccccc23)c4ccc(O)c(Cl)c4 |
| CAS Datenbank | 4430-20-0(CAS DataBase Reference) |
| EPA chemische Informationen | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro- (4430-20-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro-, S,S-dioxidePhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritant[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Chlorophenol Red; Dyes and metabolites. Is used in detection of nicotine, cannabinoids and drugs of abuse on vaping device surfaces and vaping liquid formulations.