HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxy-3,5-diiodbenzoesure
DIHB · NSC 1497 · mandb10903 · ioxynilacid · RARECHEM AL BO 0345 · LABOTEST-BB LT00080397 · 3,5-Diiodo-4-hydroxybenzoic · 4-hydroxy-3,5-diiodo-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 618-76-8 |
|---|---|
| Summenformel | C7H4I2O3 |
| Durchschnittliche Molmasse | 389,91 g/mol |
| Monoisotopische Masse | 389,82498999 g/mol |
| SMILES | O=C(O)c1cc(I)c(O)c(I)c1 |
| InChIKey | XREKTVACBXQCSB-UHFFFAOYSA-N |
| PubChem CID | 12065 |
| ChEMBL | CHEMBL83650 |
| EC No. | 210-562-0 |
| DTXSID | DTXSID1060685 |
| Lokaler Name | 4-Hydroxy-3,5-diiodbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 173 |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP (Verteilungskoeffizient) | 3.7 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 275°C (dec.) |
| Siedepunkt | 346.4±42.0 °C(Predicted) |
| Dichte | 2.4343 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Löslichkeit | Dichloromethane, Ethyl Acetate |
| pKa (Säurekonstante) | 3.87±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White |
| BRN | 2212145 |
| InChI | InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) |
| InChIKey | XREKTVACBXQCSB-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(I)=C(O)C(I)=C1 |
| CAS Datenbank | 618-76-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-hydroxy-3,5-diiodo- (618-76-8) |
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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | DG8597500 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
3,5-DIIODO-4-HYDROXYBENZOIC ACID is used in the preparation of Thyroid hormone analogues.