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Brommethyltricyclo[3.3.1.13,7]dec-1-ylketon
AKOS BC-0476 · AKOS BBS-00006527 · IFLAB-BB F1928-0001 · OTAVA-BB BB7020410089 · LABOTEST-BB LT00077095 · 1-(BROMOACETYL)ADAMANTANE · Bromomethyl adamantly ketone · bromomethyl1-adamantylketone
![Molekülstruktur von Brommethyltricyclo[3.3.1.13,7]dec-1-ylketon](/img/chemical/197820.png)
Identifikatoren & physikalische Daten
| CAS No. | 5122-82-7 |
|---|---|
| Summenformel | C12H17BrO |
| Durchschnittliche Molmasse | 257,17 g/mol |
| Monoisotopische Masse | 256,04627726 g/mol |
| SMILES | O=C(CBr)C12CC3CC(CC(C3)C1)C2 |
| InChIKey | KWCDIRFSULAMOC-UHFFFAOYSA-N |
| PubChem CID | 197820 |
| EC No. | 225-860-6 |
| DTXSID | DTXSID80199229 |
| Lokaler Name | Brommethyltricyclo[3.3.1.13,7]dec-1-ylketon |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 230 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 76-79 °C (lit.) |
| Siedepunkt | 320.3±15.0 °C(Predicted) |
| Dichte | 1.439±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | solid |
| InChI | 1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2/t8-,9+,10-,12- |
| InChIKey | KWCDIRFSULAMOC-GOCCLTDMSA-N |
| SMILES | BrCC(=O)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |
| CAS Datenbank | 5122-82-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.6%): 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 41 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 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29142900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-27 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Adamantyl bromomethyl ketone may be used in chemical synthesis studies.