HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Brombenzylalkohol
O-BROMOBENZYL ALCOHOL · Benzenemethanol, 2-bromo- · RARECHEM AL BD 0014 · 2-Bromobenzylalkohol · 2-BROMOBENZYL ALCOHOL · O-broMophenolMethanol · 2-Bromobenzenemethanol · 2-Bromobenzylalcohol98%
Identifikatoren & physikalische Daten
| CAS No. | 18982-54-2 |
|---|---|
| Summenformel | C7H7BrO |
| Durchschnittliche Molmasse | 187,03 g/mol |
| Monoisotopische Masse | 185,96802694 g/mol |
| SMILES | OCc1ccccc1Br |
| InChIKey | IOWGHQGLUMEZKG-UHFFFAOYSA-N |
| PubChem CID | 72850 |
| EC No. | 242-719-4 |
| DTXSID | DTXSID80172411 |
| Lokaler Name | 2-Brombenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 85 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| LogP (Verteilungskoeffizient) | 2.08 |
| Physical Description | Beige crystals[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 78-80 °C (lit.) |
| Siedepunkt | 220.79°C (rough estimate) |
| Dichte | 1.3839 (rough estimate) |
| Brechungsindex | 1.5840 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, Methanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 13.95±0.10(Predicted) |
| Farbe | White |
| BRN | 2243418 |
| InChI | InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 |
| InChIKey | IOWGHQGLUMEZKG-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=CC=C1Br |
| CAS Datenbank | 18982-54-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | An eye irritantToxic by ingestion[Sigma-Aldrich MSDS] See Benzyl alcohol. |
| Hazard Classes and Categories | Acute Tox. 4 (95.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29062900 |
| R-Sätze (R) | 52/53-22 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
2-Bromobenzyl alcohol was used in microwave assisted palladium-catalyzed synthesis of phthalides. It was also used in the synthesis of 1-hydroxy-3(1H)-l,2-benzoboroxole.