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3,5-Dibrom-2-hydroxybenzaldehyd
3,5-DIBROMO-2-HYDROXYBENZALDEHYDE · Dalyde · AKOS B028985 · AKOS BBS-00003256 · OTAVA-BB BB7018801957 · SALOR-INT L497649-1EA · LABOTEST-BB LT00137784 · DibroMosalicylaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 90-59-5 |
|---|---|
| Summenformel | C7H4Br2O2 |
| Durchschnittliche Molmasse | 279,91 g/mol |
| Monoisotopische Masse | 277,85780357 g/mol |
| SMILES | O=Cc1cc(Br)cc(Br)c1O |
| InChIKey | JHZOXYGFQMROFJ-UHFFFAOYSA-N |
| PubChem CID | 7024 |
| ChEMBL | CHEMBL229251 |
| EC No. | 202-003-4 |
| DTXSID | DTXSID1021796 |
| Lokaler Name | 3,5-Dibrom-2-hydroxybenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 82-83.5 °C (lit.) |
| Siedepunkt | 261.2±35.0 °C(Predicted) |
| Dichte | 1.9661 (rough estimate) |
| Brechungsindex | 1.4970 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | methanol: soluble25mg/mL, clear, yellow to brownSoluble in methanol 25 mg/mL. Insoluble in water. |
| pKa (Säurekonstante) | 6.08±0.23(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to yellow-brown |
| Merck | 14,3027 |
| BRN | 1424739 |
| InChI | 1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H |
| InChIKey | JHZOXYGFQMROFJ-UHFFFAOYSA-N |
| SMILES | Oc1c(Br)cc(Br)cc1C=O |
| CAS Datenbank | 90-59-5(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Dibromosalicylaldehyde(90-59-5) |
| EPA chemische Informationen | Benzaldehyde, 3,5-dibromo-2-hydroxy- (90-59-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (92.5%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 12-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19749 |
| Hazard Classes and Categories | Skin Irrit. 2 (92.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3077 9 / PGIII |
| Zollcode | 29130000 |
| RTECS-Nr. | CU5609000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-24/25 |
| Gefahrenklasse | 9Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Dibromosalicylaldehyde reacts with alkyl cyanoacetates in the presence of ammonium acetate to yield 4H- chromenes. It can be used in the synthesis of Schiff base and can be used as reactant for synthesis of Schiff base ligands which forms mononuclear complexes with copper(II), nickel(II), zinc(II) and cobalt(II).