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4-Brom-α-methylbenzylalkohol
4-BROMOPHENYL METHYL CARBINOL · NSC3223 · AURORA KA-6987 · 4-Bromo-α1-(4-BROMOPHENYL)ETHANOL · P-BROMOPHENYLMETHYLCARBINOL · 1-(4-Bromophenyl)ethanol-95% · 4-BROMO-A-METHYLBENZYL ALCOHOL · 1-(4-BROMOPHENYL)ETHYL ALCOHOL
Identifikatoren & physikalische Daten
| CAS No. | 5391-88-8 |
|---|---|
| Summenformel | C8H9BrO |
| Durchschnittliche Molmasse | 201,06 g/mol |
| Monoisotopische Masse | 199,98367701 g/mol |
| SMILES | CC(O)c1ccc(Br)cc1 |
| InChIKey | XTDTYSBVMBQIBT-UHFFFAOYSA-N |
| PubChem CID | 95352 |
| EC No. | 226-389-9 |
| DTXSID | DTXSID301034356 |
| Lokaler Name | 4-Brom-α-methylbenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 97,4 |
| Schmelzpunkt | 36-38 °C(lit.) |
| Siedepunkt | 119-121 °C7 mm Hg(lit.) |
| Dichte | 1.46 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.5680 |
| Flammpunkt | 146 °F |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 14.22±0.20(Predicted) |
| Wichte | 1.460 |
| Farbe | White to light brown |
| BRN | 2042029 |
| InChI | 1S/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3 |
| InChIKey | XTDTYSBVMBQIBT-UHFFFAOYSA-N |
| SMILES | CC(O)c1ccc(Br)cc1 |
| CAS Datenbank | 5391-88-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenemethanol, 4-bromo-«alpha»-methyl-(5391-88-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (89.8%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (89.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29062900 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Bromo-α-methylbenzyl alcohol was used in the synthesis of 3-(4-(1-(tert-butyl)dimethylsilyloxy)ethyl)phenyl)-3-(trifluoromethyl)-3H-diazirine and (1-(4-bromophenyl)ethoxy)(tert-butyl)dimethylsilane.