HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Diiodsalicylsure
DISA · 2-HYDROXY-3,5-DIIODOBENZOIC ACID · Diiodosalicylic acid · Diosal · Sanoform · Cineole-d6 · RARECHEM AL BE 0656 · 5-Diiodosalicylic acid
Identifikatoren & physikalische Daten
| CAS No. | 1321-04-6 |
|---|---|
| Summenformel | C7H4I2O3 |
| Durchschnittliche Molmasse | 389,91 g/mol |
| Monoisotopische Masse | 389,82498999 g/mol |
| SMILES | O=C(O)c1cc(I)cc(I)c1O |
| InChIKey | DHZVWQPHNWDCFS-UHFFFAOYSA-N |
| PubChem CID | 8631 |
| ChEMBL | CHEMBL1232243 |
| EC No. | 205-124-0 |
| DTXSID | DTXSID3059636 |
| Lokaler Name | 3,5-Diiodsalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 185 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (Verteilungskoeffizient) | 4.2 |
| Ionization Efficiency | Negative2.0510.5Agilent XCTElectrospray ionizationammonia (10nM) |
| Schmelzpunkt | 220-230 °C (dec.) (lit.) |
| Siedepunkt | 260°C (rough estimate) |
| Dichte | 2.4343 (estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Lagerbedingungen | -20°C |
| Löslichkeit | 0.192g/l0.02 g/100mL (25 ºC) |
| pKa (Säurekonstante) | 2.07±0.14(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Merck | 14,3190 |
| BRN | 2615358 |
| InChI | 1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12) |
| InChIKey | DHZVWQPHNWDCFS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(I)cc(I)c1O |
| LogP (Verteilungskoeffizient) | 0.59 at 37℃ |
| CAS Datenbank | 133-91-5(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Diiodo-2-hydroxybenzoic acid(133-91-5) |
| EPA chemische Informationen | Benzoic acid, 2-hydroxy-3,5-diiodo- (133-91-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (96.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 62 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 3,5-diiodosalicylic acid (EC: 205-124-0) |
| Hazard Classes and Categories | Acute Tox. 4 (96.8%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182990 |
| RTECS-Nr. | VO2800000 |
| R-Sätze (R) | 20/21/22-36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Die 3,5-Diiod-2-hydroxybenzoesäure bildet farblose, wasserunlösliche Kristalle. Die Verbindung hat nur wissenschaftliches Interesse.