HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 30818Erstellt: 27. Oktober 2026
3-Bromoadamantane-1-carboxylic acid
AKOS BC-0499 · IFLAB-BB F0035-0448 · LABOTEST-BB LT00107248 · 1-BroMo-3-carboxyadaMantane · 3-bromo-1-adamantanecarboxylate · 1-bromo-3-adamantanecarboxylicaci · 3-Bromo-1-Amantane Carboxylic Acid · 1-bromo-3-adamantanecarboxylicacid
https://huagongshe.com/de/chemical/30818
Identifikatoren & physikalische Daten
| CAS No. | 21816-08-0 |
|---|
| Summenformel | C11H15BrO2 |
|---|
| Durchschnittliche Molmasse | 259,14 g/mol |
|---|
| Monoisotopische Masse | 258,02554182 g/mol |
|---|
| SMILES | O=C(O)C12CC3CC(CC(Br)(C3)C1)C2 |
|---|
| InChIKey | DJUDQBVINJIMFO-UHFFFAOYSA-N |
|---|
| PubChem CID | 30818 |
|---|
| EC No. | 622-421-4 |
|---|
| DTXSID | DTXSID70944422 |
|---|
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|
| Polarare Oberfläche (TPSA) | 37,3 |
|---|
| H-Brücken-Donoren | 1 |
|---|
| H-Brücken-Akzeptoren | 2 |
|---|
| Frei drehbare Bindungen | 1 |
|---|
| Schwere Atome | 14 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 286 |
|---|
| Schmelzpunkt | 147 °C |
|---|
| Siedepunkt | 354.2±25.0 °C(Predicted) |
|---|
| Dichte | 1.665±0.06 g/cm3(Predicted) |
|---|
| Lagerbedingungen | 2-8°C |
|---|
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
|---|
| Aggregatzustand | Solid |
|---|
| pKa (Säurekonstante) | 4.35±0.40(Predicted) |
|---|
| Farbe | Pale Brown |
|---|
| InChI | InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14) |
|---|
| InChIKey | DJUDQBVINJIMFO-UHFFFAOYSA-N |
|---|
| SMILES | C12(C(O)=O)CC3CC(CC(Br)(C3)C1)C2 |
|---|
| CAS Datenbank | 21816-08-0(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 43 reports by companies from 5 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 |
|---|
| Zollcode | 2916200090 |
|---|
| RTECS-Nr. | AU4452500 |
|---|
| R-Sätze (R) | 36/37/38 |
|---|
| Gefahrensymbole | Xi |
|---|
| Sicherheitshinweise (S) | 26-36/37/39-37/39 |
|---|
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
|---|
| Lagerklasse | 11 - Combustible Solids |
|---|
