HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromo-1-indanone
5-BROMO-2,3-DIHYDRO-1H-INDEN-1-ONE · 5-BROMO-1-INDANONE · 5-bromo-2,3-dihydroinden-1-one · E2DH · HSD17 · AKR1C1 · SDR9C2 · HSD17B2
Identifikatoren & physikalische Daten
| CAS No. | 34598-49-7 |
|---|---|
| Summenformel | C9H7BrO |
| Durchschnittliche Molmasse | 211,05 g/mol |
| Monoisotopische Masse | 209,96802694 g/mol |
| SMILES | O=C1CCc2cc(Br)ccc21 |
| InChIKey | KSONICAHAPRCMV-UHFFFAOYSA-N |
| PubChem CID | 520695 |
| ChEMBL | CHEMBL3092387 |
| EC No. | 629-357-6 |
| DTXSID | DTXSID40334432 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 178 |
| Schmelzpunkt | 126-129 °C(lit.) |
| Siedepunkt | 303.7±31.0 °C(Predicted) |
| Dichte | 1.18 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.5720 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Powder |
| Farbe | Beige to brown |
| Biologische Quelle | rabbit |
| BRN | 2357199 |
| InChI | InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2 |
| InChIKey | KSONICAHAPRCMV-UHFFFAOYSA-N |
| SMILES | C1(=O)C2=C(C=C(Br)C=C2)CC1 |
| CAS Datenbank | 34598-49-7(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-inden-1-one, 5-bromo-2,3-dihydro-(34598-49-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (85.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29147000 |
| R-Sätze (R) | 20/21/22-36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
5-Bromo-1-indanone is a 1-indanone derivative. Its physical properties like density, freezing point and refractive index have been determined. It participates in the synthesis of the imidazolyl and triazolyl substituted biphenyl compounds.
Verwenden
Starter for indanone-based pharmaceuticals1,2