HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromo-2,2-diphenylbutyronitrile
4-BROMO-2,2-DIPHENYLBUTANENITRILE · 2,2-Diphenyl-4-bromobutyronitrile · 4BR22DB · NSC 80688 · LABOTEST-BB LT00159482 · BromoEthyl Acetonitrile · Vildagliptin Impurity 91 · Diphenoxylate EP impurity C
Identifikatoren & physikalische Daten
| CAS No. | 39186-58-8 |
|---|---|
| Summenformel | C16H14BrN |
| Durchschnittliche Molmasse | 300,19 g/mol |
| Monoisotopische Masse | 299,03096155 g/mol |
| SMILES | N#CC(CCBr)(c1ccccc1)c1ccccc1 |
| InChIKey | IGYSFJHVFHNOEI-UHFFFAOYSA-N |
| PubChem CID | 96575 |
| ChEMBL | CHEMBL4446251 |
| EC No. | 254-337-5 |
| DTXSID | DTXSID10192425 |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 273 |
| Schmelzpunkt | 67-69 °C(lit.) |
| Siedepunkt | 160-165 °C (0.15002 mmHg) |
| Dichte | 1.4184 (rough estimate) |
| Dampfdruck | 0Pa at 20℃ |
| Brechungsindex | 1.5260 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly) Ethyl Acetate (Slightly)10μg/L at 20℃ |
| Aggregatzustand | Solid |
| Farbe | White |
| BRN | 1684952 |
| InChI | InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2 |
| InChIKey | IGYSFJHVFHNOEI-UHFFFAOYSA-N |
| SMILES | C(C1C=CC=CC=1)(C1C=CC=CC=1)(C#N)CCBr |
| LogP (Verteilungskoeffizient) | 4.2 |
| CAS Datenbank | 39186-58-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (96.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 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: 29-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24179 |
| Hazard Classes and Categories | Acute Tox. 4 (96.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36-26-24/25 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
4-BROMO-2,2-DIPHENYLBUTYRONITRILE is a reagent used in the prepration of neurological antagonists.