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4-Brombenzylalkohol
(4-Bromophenyl)methanol · Brombenzylalcohol · RARECHEM AL BD 0075 · BroMo-benzyl alcohol · 4-BROMOBENZYL ALCOHOL · 4-Brom-benzyl alcohol · P-BROMOBENZYL ALCOHOL · 4-Bromobenzenemethanol
Identifikatoren & physikalische Daten
| CAS No. | 873-75-6 |
|---|---|
| Summenformel | C7H7BrO |
| Durchschnittliche Molmasse | 187,03 g/mol |
| Monoisotopische Masse | 185,96802694 g/mol |
| SMILES | OCc1ccc(Br)cc1 |
| InChIKey | VEDDBHYQWFOITD-UHFFFAOYSA-N |
| PubChem CID | 70119 |
| ChEMBL | CHEMBL184410 |
| EC No. | 212-851-7 |
| DTXSID | DTXSID50236276 |
| Lokaler Name | 4-Brombenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 77 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.15 |
| Schmelzpunkt | 75-77 °C (lit.) |
| Siedepunkt | 220.79°C (rough estimate) |
| Dichte | 1.3839 (rough estimate) |
| Dampfdruck | 0.083Pa at 20℃ |
| Brechungsindex | 1.5840 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | dioxane: soluble1g/10 mL, clear to faintly turbid, colorless to faintly yellow2.31g/L at 20℃ |
| pKa (Säurekonstante) | 14.16±0.10(Predicted) |
| Aggregatzustand | Crystals or Crystalline Powder |
| Farbe | White to slightly beige |
| BRN | 1931620 |
| InChI | 1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 |
| InChIKey | VEDDBHYQWFOITD-UHFFFAOYSA-N |
| SMILES | OCc1ccc(Br)cc1 |
| LogP (Verteilungskoeffizient) | 1.59 at 20℃ |
| CAS Datenbank | 873-75-6(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenemethanol, 4-bromo-(873-75-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24696Benzenemethanol, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29062990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Aquatic Chronic 3 |
Anwendungen & Verwendung
Verwenden
4-Bromobenzyl alcohol was used in the synthesis of:hydroxyl end functionalized, substituted polyfluoreneamphiphilic, symmetric rod-coil, triblock copolymer of poly(9,9-didodecylfluorene-2,7-diyl) and poly(hydroxyl ethyl methacrylate)