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3,5-Dichlorsalicylaldehyd
3,5-DICHLORO-2-HYDROXYBENZALDEHYDE · NSC 96393 · AKOS B029257 · TIMTEC-BB SBB003642 · 3,5-dichlorosalicyde · LABOTEST-BB LT00089371 · 3,5-DICHLORO SALICYLAL · Dichlorosalicylaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 90-60-8 |
|---|---|
| Summenformel | C7H4Cl2O2 |
| Durchschnittliche Molmasse | 191,01 g/mol |
| Monoisotopische Masse | 189,95883473 g/mol |
| SMILES | O=Cc1cc(Cl)cc(Cl)c1O |
| InChIKey | FABVMBDCVAJXMB-UHFFFAOYSA-N |
| PubChem CID | 66660 |
| ChEMBL | CHEMBL2063877 |
| EC No. | 202-005-5 |
| DTXSID | DTXSID2059011 |
| Lokaler Name | 3,5-Dichlorsalicylaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 95-97 °C (lit.) |
| Siedepunkt | 273.68°C (rough estimate) |
| Dichte | 1.4410 (rough estimate) |
| Brechungsindex | 1.4590 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | ethanol: soluble5%, clear, faintly yellow to greenish-yellowInsoluble in water. Solubility in methanol is almost transparent. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 6.27±0.23(Predicted) |
| Farbe | Pale yellow |
| BRN | 973391 |
| InChI | InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H |
| InChIKey | FABVMBDCVAJXMB-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC(Cl)=CC(Cl)=C1O |
| CAS Datenbank | 90-60-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzaldehyde, 3,5-dichloro-2-hydroxy- (90-60-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (13.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 52 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (13.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29121900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3,5-Dichlorosalicylaldehyde has been used in the preparation of Schiff base ligands and (RS)-3,5-dichloro-2-[[(1-phenylethyl)imino]methyl]phenol.