HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Brom-4-(1,1-dimethylethyl)benzol
4-BROMO-TERT-BUTYLBENZENE · p-tert-Butylbromobenzene · p-tert-Butylphenyl bromide · 1-tert-Butyl-4-Bromobenzene · 4-tert-Butyl-1-bromobenzene · 1-Bromo-4-(1,1-dimethylethyl)benzene · BUTYLBROMOBENZENE · 4-t-Butylbromobenzene
Identifikatoren & physikalische Daten
| CAS No. | 3972-65-4 |
|---|---|
| Summenformel | C10H13Br |
| Durchschnittliche Molmasse | 213,11 g/mol |
| Monoisotopische Masse | 212,02006 g/mol |
| SMILES | CC(C)(C)c1ccc(Br)cc1 |
| InChIKey | XHCAGOVGSDHHNP-UHFFFAOYSA-N |
| PubChem CID | 77595 |
| EC No. | 223-599-2 |
| DTXSID | DTXSID70192805 |
| Lokaler Name | 1-Brom-4-(1,1-dimethylethyl)benzol |
Chemische & physikalische Eigenschaften
| XLogP | 4,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 115 |
| Schmelzpunkt | 13-16 °C(lit.) |
| Siedepunkt | 80-81 °C2 mm Hg(lit.) |
| Dichte | 1.229 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.533(lit.) |
| Flammpunkt | 97 °C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to slightly yellow |
| Wichte | 1.229 |
| Löslichkeit | Insoluble in water. |
| BRN | 1859117 |
| InChI | InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3 |
| InChIKey | XHCAGOVGSDHHNP-UHFFFAOYSA-N |
| SMILES | C1(Br)=CC=C(C(C)(C)C)C=C1 |
| CAS Datenbank | 3972-65-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1-bromo-4-(1,1-dimethylethyl)-(3972-65-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (10%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | 4-Bromo-t-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (10%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (90%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29036990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23-24/25-37/39-26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1-Bromo-4-tert-butylbenzene was used in the synthesis of 4-tert-butyl-phenylboronic acid1, 1-deoxy analogs of CP-47,497 (n = 0 to 7) and 1-deoxy analogs of CP-55,940 (n = 0 to 7). It undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.