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4-tert-Butylbenzonitril
P-TERT-BUTYLBENZONITRILE · 4-(1,1-Dimethylethyl)benzonitrile · P-T-BUTYLBENZONITRILE · 4-t-butylbenzonitrile · 4-TERT-BUTYLCYANOBENZENE · 4-TERT-BUTYLBENZONITRILE · Benzonitrile, p-tert-butyl- · 4-tert-Butylbenzonitrile >4-tert-Butylbenzonitrile 97%
Identifikatoren & physikalische Daten
| CAS No. | 4210-32-6 |
|---|---|
| Summenformel | C11H13N |
| Durchschnittliche Molmasse | 159,23 g/mol |
| Monoisotopische Masse | 159,10479942 g/mol |
| SMILES | CC(C)(C)c1ccc(C#N)cc1 |
| InChIKey | IIZURLNRIMKEDL-UHFFFAOYSA-N |
| PubChem CID | 77883 |
| EC No. | 224-137-2 |
| DTXSID | DTXSID70194945 |
| Lokaler Name | 4-tert-Butylbenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 183 |
| Schmelzpunkt | 12-14 °C |
| Siedepunkt | 258 °C(lit.) |
| Dichte | 0.94 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.518(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| Wichte | 0.95 |
| BRN | 2080049 |
| InChI | InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3 |
| InChIKey | IIZURLNRIMKEDL-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(C(C)(C)C)C=C1 |
| LogP (Verteilungskoeffizient) | 3.49 |
| CAS Datenbank | 4210-32-6(CAS DataBase Reference) |
| NIST chemische Informationen | 4-t-Butylbenzonitrile(4210-32-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 24-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10650 |
| Hazard Classes and Categories | Acute Tox. 4 (18.8%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36-36/37 |
| Gefahrenklasse | 6.1Acute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-tert-Butylbenzonitrile may be used to synthesize 3-bromo-4′-tert-butylbenzophenone.