HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
6-broMobenzo[d][1,3]dioxole-5-carbaldehyde · NSC 15639 · BROMOPIPERONAL · 6-BROMOPIPERONAL · 6-bromo-piperona · TIMTEC-BB SBB001594 · 2-Bromo-4,5-Methyle · 6-Bromopiperonal,98%
Identifikatoren & physikalische Daten
| CAS No. | 15930-53-7 |
|---|---|
| Summenformel | C8H5BrO3 |
| Durchschnittliche Molmasse | 229,03 g/mol |
| Monoisotopische Masse | 227,94220612 g/mol |
| SMILES | O=Cc1cc2c(cc1Br)OCO2 |
| InChIKey | CSQUXTSIDQURDV-UHFFFAOYSA-N |
| PubChem CID | 95062 |
| ChEMBL | CHEMBL4571896 |
| EC No. | 672-421-3 |
| DTXSID | DTXSID10166626 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 185 |
| Schmelzpunkt | 128-132 °C(lit.) |
| Siedepunkt | 309.2±42.0 °C(Predicted) |
| Dichte | 1.782 |
| Brechungsindex | 1.4730 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | Soluble in DMSO, methanol |
| Aggregatzustand | Powder |
| Farbe | White to light yellow |
| InChI | 1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2 |
| InChIKey | CSQUXTSIDQURDV-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cc2OCOc2cc1Br |
| CAS Datenbank | 15930-53-7(CAS DataBase Reference) |
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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29329900 |
| RTECS-Nr. | TO1576250 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
6-Bromopiperonal is a disubstituted 1,3-benzodioxole that displayed synergistic activity with carbaryl on houseflies. 6-Bromopiperonal is used as an intermediate in the preparation of GPR30-selective agonist G-1.