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Spiro[3H-2,1-benzoxathiol-3,9'-[9H]xanthen]-3',4',5',6'-tetrol-1,1-dioxid
PYROGALLIC ACID · PYROGALLOLSULFONPHTHALEIN · PR · PYROGALLOLUM · PYROGALLOL RED · PyrogallolRedGr · PYROGALLOL RED AR · PYROGALLIC ACID RED
![Molekülstruktur von Spiro[3H-2,1-benzoxathiol-3,9'-[9H]xanthen]-3',4',5',6'-tetrol-1,1-dioxid](/img/chemical/94437.png)
Identifikatoren & physikalische Daten
| CAS No. | 32638-88-3 |
|---|---|
| Summenformel | C19H12O8S |
| Durchschnittliche Molmasse | 400,4 g/mol |
| Monoisotopische Masse | 400,02528851 g/mol |
| SMILES | O=S1(=O)OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O |
| InChIKey | KUQNCHZOCSYKOR-UHFFFAOYSA-N |
| PubChem CID | 94437 |
| ChEMBL | CHEMBL3692123 |
| EC No. | 251-134-3 |
| DTXSID | DTXSID6067703 |
| Lokaler Name | Spiro[3H-2,1-benzoxathiol-3,9'-[9H]xanthen]-3',4',5',6'-tetrol-1,1-dioxid |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 142 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 690 |
| Schmelzpunkt | 133-134 °C(lit.) |
| Siedepunkt | 309 °C(lit.) |
| Dichte | 1.082 g/mL at 20 °C |
| Dampfdichte | 4.4 (vs air) |
| Dampfdruck | 10 mm Hg ( 167.7 °C) |
| Brechungsindex | n20/D 1.387 |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 1 M NH4OH: 10mg/mL, clearSoluble in water, ammonium hydroxide (10 mg/ml), and ethanol. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 7.86±0.20(Predicted) |
| Farbe | Dark brown |
| BRN | 363738 |
| InChI | InChI=1S/C19H12O8S/c20-12-7-5-10-17(15(12)22)26-18-11(6-8-13(21)16(18)23)19(10)9-3-1-2-4-14(9)28(24,25)27-19/h1-8,20-23H |
| InChIKey | KUQNCHZOCSYKOR-UHFFFAOYSA-N |
| SMILES | S1(=O)(=O)C2=CC=CC=C2C2(C3=C(C(O)=C(O)C=C3)OC3=C2C=CC(O)=C3O)O1 |
| CAS Datenbank | 32638-88-3 |
| EPA chemische Informationen | Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',4',5',6'-tetrol, 1,1-dioxide (32638-88-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.Not ClassifiedAggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',4',5',6'-tetrol, 1,1-dioxide: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Not Classified |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 2934 99 90 |
| RTECS-Nr. | UX2800000 |
| R-Sätze (R) | 20/21/22-52/53-68-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36/37-61-24/25-22-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Pyrogallol Red is a complexometric indicator for the metal elements molybdenum and copper. Dyes and metabolites.