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2,5-Diiodobenzoic acid
NSC 97505 · BUTTPARK 25\07-29 · 2,5-DIIODOBENZOIC · 2,5-diiodo-benzoicaci · 2,5-DIIODOBENZOIC ACID · Benzoic acid,2,5-diiodo- · Empagliflozin Impurity 332 · 4-methylcyclohexane-1,3-diamin
Identifikatoren & physikalische Daten
| CAS No. | 14192-12-2 |
|---|---|
| Summenformel | C7H4I2O2 |
| Durchschnittliche Molmasse | 373,91 g/mol |
| Monoisotopische Masse | 373,83007 g/mol |
| SMILES | O=C(O)c1cc(I)ccc1I |
| InChIKey | NSKPFWAAYDFCFS-UHFFFAOYSA-N |
| PubChem CID | 26549 |
| EC No. | 604-262-2 |
| DTXSID | DTXSID10161858 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 161 |
| Schmelzpunkt | 183-187 °C (lit.) |
| Siedepunkt | 391.8±32.0 °C(Predicted) |
| Dichte | 2.559±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C(protect from light) |
| pKa (Säurekonstante) | 2.51±0.10(Predicted) |
| InChI | 1S/C7H4I2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11) |
| InChIKey | NSKPFWAAYDFCFS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(I)ccc1I |
| CAS Datenbank | 14192-12-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2916399090 |
| RTECS-Nr. | DG8596300 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | mouse,LD50,intravenous,50mg/kg (50mg/kg),Journal of Organic Chemistry. Vol. 22, Pg. 1686, 1957. |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
2,5-Diiodobenzoic acid was used for detection and responses of divergent compounds which are strong electron absorbers by gas chromatography with electron capture detection.