HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Amino-2,4,6-triiodbenzoesure
3-amino-2,4,6-triiodo-benzoicaci · 2,4,6-TRIIODO-3-AMINOBENZOIC ACID · 3-AMINO-2,4,6-TRIIODOBENZOIC ACID · acido3-amino-2,4,6-triiodobenzoico · Benzoic acid, 3-amino-2,4,6-triiodo- · 3-AMINO-2,4,6-TRIIODOBENZOIC ACID, 99+% · 3-Amino-2,4,6-triiodobenzoic Acid (50 mg) · Acido 3-amino-2,4,6-triiodobenzoico [Italian]
Identifikatoren & physikalische Daten
| CAS No. | 3119-15-1 |
|---|---|
| Summenformel | C7H4I3NO2 |
| Durchschnittliche Molmasse | 514,83 g/mol |
| Monoisotopische Masse | 514,7376 g/mol |
| SMILES | Nc1c(I)cc(I)c(C(=O)O)c1I |
| InChIKey | QMQFFHSJUJDRPG-UHFFFAOYSA-N |
| PubChem CID | 18387 |
| EC No. | 221-493-0 |
| DTXSID | DTXSID60185120 |
| Lokaler Name | 3-Amino-2,4,6-triiodbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 214 |
| Schmelzpunkt | 196-199 °C |
| Siedepunkt | 478.9±45.0 °C(Predicted) |
| Dichte | 2.7479 (estimate) |
| Dampfdruck | 0.001Pa at 25℃ |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| pKa (Säurekonstante) | 1.50±0.10(Predicted) |
| Farbe | Crystals |
| Löslichkeit | Insoluble in water. |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13) |
| InChIKey | QMQFFHSJUJDRPG-UHFFFAOYSA-N |
| SMILES | Nc1c(I)cc(I)c(C(O)=O)c1I |
| LogP (Verteilungskoeffizient) | -1.43-3.31 at 25℃ and pH1-9 |
| CAS Datenbank | 3119-15-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (60.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (55.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (60.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (55.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (60.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 69 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24581 |
| Hazard Classes and Categories | Acute Tox. 4 (60.9%)Acute Tox. 4 (55.1%)Skin Irrit. 2 (60.9%)Eye Irrit. 2 (100%)STOT SE 3 (60.9%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2922493800 |
| RTECS-Nr. | DG3349000 |
| R-Sätze (R) | 36/37/38-22-20/21/22 |
| Toxizität | LD50 unr-rat: 1450 mg/kg JAPMA8 42,721,53 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) |
Anwendungen & Verwendung
Beschreibung
Die 3-Amino-2,4,6-triiodbenzoesäure bildet farblose, wasserunlösliche Kristalle. Die Substanz besitzt nur wissenschaftliches Interesse.