HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromveratrol
4-BROMO-1,2-DIMETHOXYBENZENE · Bromoveratrole · 3,4-DIMETHOXYBROMOBENZENE · 3,4-Dimethoxyphenyl bromide · 1-BROMO-3,4-DIMETHOXYBENZENE · 4-Bromoveratrol · 4-BROMOVERATROLE · p-Bromoveratrole
Identifikatoren & physikalische Daten
| CAS No. | 2859-78-1 |
|---|---|
| Summenformel | C8H9BrO2 |
| Durchschnittliche Molmasse | 217,06 g/mol |
| Monoisotopische Masse | 215,97859163 g/mol |
| SMILES | COc1ccc(Br)cc1OC |
| InChIKey | KBTMGSMZIKLAHN-UHFFFAOYSA-N |
| PubChem CID | 76114 |
| EC No. | 220-677-8 |
| DTXSID | DTXSID1062673 |
| Lokaler Name | 4-Bromveratrol |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 18,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 119 |
| Schmelzpunkt | 123 °C |
| Siedepunkt | 255-256 °C (lit.) |
| Dichte | 1.509 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.573(lit.) |
| Flammpunkt | 229 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in benzene, ether, toluene. |
| Aggregatzustand | Liquid |
| Wichte | 1.702 |
| Farbe | Clear colorless to slightly yellow |
| BRN | 2046884 |
| InChIKey | KBTMGSMZIKLAHN-UHFFFAOYSA-N |
| CAS Datenbank | 2859-78-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 4-bromo-1,2-dimethoxy-(2859-78-1) |
| EPA chemische Informationen | Benzene, 4-bromo-1,2-dimethoxy- (2859-78-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.WarningH315 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (75%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29093038 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23-24/25 |
Anwendungen & Verwendung
Verwenden
4-Bromoveratrole is a metabolite of bromobenzene, with a catechol moiety in the substructure. It also has use as a redox shuttle additive, essentially a component in lithium batteries that consumes excess current during overcharge. It is also used in the synthesis of the isoquinoline alkaloid (-)-mesembrine.