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1-(4-Chlorphenyl)cyclobutancarbonitril
1-(4-Chlorophenyl)cyclobutane-1-carbonitrile · SIBU-1 · NSC 154613 · Sibutramine Impurity F · Sibutramine Impurity 34 · Sibutramine Impurity 13 · 1-(4-Chlorophenyl)cyclobutanecarbon · 1-CYANO-1-(4-CHLOROPHENYL)CYCLOBUTANE
Identifikatoren & physikalische Daten
| CAS No. | 28049-61-8 |
|---|---|
| Summenformel | C11H10ClN |
| Durchschnittliche Molmasse | 191,65 g/mol |
| Monoisotopische Masse | 191,050177 g/mol |
| SMILES | N#CC1(c2ccc(Cl)cc2)CCC1 |
| InChIKey | XQONXPWVIZZJIL-UHFFFAOYSA-N |
| PubChem CID | 98621 |
| EC No. | 248-799-7 |
| DTXSID | DTXSID30182328 |
| Lokaler Name | 1-(4-Chlorphenyl)cyclobutancarbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 228 |
| Siedepunkt | 295 °C (lit.) |
| Dichte | 1.137 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.548(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Oil |
| Farbe | Clear Colourless to Pale Yellow |
| InChI | InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2 |
| InChIKey | XQONXPWVIZZJIL-UHFFFAOYSA-N |
| SMILES | C1(C2=CC=C(Cl)C=C2)(C#N)CCC1 |
| CAS Datenbank | 28049-61-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.WarningH302 (97.9%): 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, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN3276 |
| Zollcode | 29269095 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36-36/37/39-26 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile (1-(4-chlorophenyl)-1-cyanocyclobutane) can be used in the synthesis of pharmacologically active metabolites of the anti-obesity drug-sibutramine.