HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromvanillin
3-BROMO-4-HYDROXY-5-METHOXYBENZALDEHYDE · Bromovanillin · 5-Bromovanilin · 5-BROMO-4-HYDROXY-3-METHOXYBENZALDEHYDE · AKOS B004161 · 5-Bromvanillin · 5-BROMOVANILLIN · 5-BroMovanilline
Identifikatoren & physikalische Daten
| CAS No. | 2973-76-4 |
|---|---|
| Summenformel | C8H7BrO3 |
| Durchschnittliche Molmasse | 231,04 g/mol |
| Monoisotopische Masse | 229,95785618 g/mol |
| SMILES | COc1cc(C=O)cc(Br)c1O |
| InChIKey | KLSHZDPXXKAHIJ-UHFFFAOYSA-N |
| PubChem CID | 18099 |
| ChEMBL | CHEMBL467332 |
| EC No. | 221-016-6 |
| DTXSID | DTXSID7022203 |
| Lokaler Name | 5-Bromvanillin |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 162 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 164-166 °C(lit.) |
| Siedepunkt | 289.5±35.0 °C(Predicted) |
| Dichte | 1.6494 (rough estimate) |
| Brechungsindex | 1.4730 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 6.26±0.23(Predicted) |
| Farbe | Light Beige to Light Brown |
| BRN | 2049761 |
| InChI | 1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 |
| InChIKey | KLSHZDPXXKAHIJ-UHFFFAOYSA-N |
| SMILES | COc1cc(C=O)cc(Br)c1O |
| CAS Datenbank | 2973-76-4(CAS DataBase Reference) |
| EPA chemische Informationen | Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- (2973-76-4) |
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29130000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-22-24/25-20/21 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Bromovanillin was used to enrich the metabolically stable anaerobic cultures to study dechlorination of chlorocatechols. It was also used to prepare 2, 5-dihydroxy-4-methoxy-6-bromobenzaldehyde and 5-bromovanillate.
Herstellung & Synthese
synthetische
5-Bromovanillin is obtained by bromination of vanillin.