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2,2'-Dithiodibenzoesure
DSTA · DITHIOSALICYLIC ACID · 2,2'-DITHIOBENZOIC ACID · 2,2'-disulfanediyldibenzoic acid · 2,2'-Dithiodibenzoic acid · Dithioslicylicacid · NSC 213 · NSC 5346
Identifikatoren & physikalische Daten
| CAS No. | 119-80-2 |
|---|---|
| Summenformel | C14H10O4S2 |
| Durchschnittliche Molmasse | 306,4 g/mol |
| Monoisotopische Masse | 306,0020508 g/mol |
| SMILES | O=C(O)c1ccccc1SSc1ccccc1C(=O)O |
| InChIKey | LBEMXJWGHIEXRA-UHFFFAOYSA-N |
| PubChem CID | 8409 |
| ChEMBL | CHEMBL118378 |
| EC No. | 204-352-8 |
| DTXSID | DTXSID1059498 |
| Lokaler Name | 2,2'-Dithiodibenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 125 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 327 |
| Stoffklassen | Other Classes -> Other Aromatic Compounds |
| Löslichkeit | Solubility in water: noneDMSO (Slightly), Methanol (Slightly)insoluble |
| Schmelzpunkt | 287 - 290 °C287-290 °C(lit.) |
| Physical Description | White to yellow solid[ICSC] Yellow or brown powder[Alfa Aesar MSDS]WHITE-TO-YELLOW POWDER. |
| Siedepunkt | 416.97°C (rough estimate) |
| Dichte | 1.4555 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.4950 (estimate) |
| Lagerbedingungen | Refrigerator |
| pKa (Säurekonstante) | 3.02±0.36(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Brown |
| BRN | 2221810 |
| InChI | 1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18) |
| InChIKey | LBEMXJWGHIEXRA-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1SSc2ccccc2C(O)=O |
| LogP (Verteilungskoeffizient) | 1.61 at 25℃ and pH6.2-6.48 |
| CAS Datenbank | 119-80-2(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 2,2'-dithiobis- (119-80-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (99.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2063 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 25-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11157Benzoic acid, 2,2'-dithiobis-: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| Gefahrenübersicht | Use protective gloves and glasses when handlingNo listed effects of short-term or long-term exposureProduces corrosive fumes if burned[ICSC] An irritant[Alfa Aesar MSDS] |
| Chemical Dangers | Decomposes on burning. This produces corrosive fumes including sulfur oxides. |
| Hazard Classes and Categories | Skin Irrit. 2 (99.9%) |
| Brandbekämpfung | Use water spray, foam, powder, carbon dioxide. |
| Erste-Hilfe-Maßnahmen | Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention . |
| Sichere Lagerung | Separated from strong oxidants. Store in an area without drain or sewer access. |
| Verschüttetes entsorgen | Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Do NOT let this chemical enter the environment. |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Signs and Symptoms | Cough.Redness. |
| ICSC Environmental Data | Environmental effects from the substance have not been investigated adequately. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29309070 |
| RTECS-Nr. | DG9660000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 ipr-mus: 367 mg/kg ARZNAD 21,284,71 |
| Gefahrensymbole | Xi |
| hazard_note | Harmful/irritant |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,2'-Dithiosalicylic acid is an organosulfur compound produced from dibenzothiophene metabolites that is in turn biodegraded into transient metabolites such as benzoic acid.It is used in the preparation of a new class of anti-HIV-1 agents.