HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(3,4-Dimethoxyphenyl)-3-methylbutyronitril
alpha-Isopropylveratryl cyanide · UNII:1Z42YUG42K · Verapamil Impurity K · Verapamil EP Impurity K · verapamil impurities878 · Isopropyl Veratronitrile · a-Isopropylhomoveratronitrile · alpha-Isopropyl homoveratronitrile
Identifikatoren & physikalische Daten
| CAS No. | 20850-49-1 |
|---|---|
| Summenformel | C13H17NO2 |
| Durchschnittliche Molmasse | 219,28 g/mol |
| Monoisotopische Masse | 219,12592878 g/mol |
| SMILES | COc1ccc(C(C#N)C(C)C)cc1OC |
| InChIKey | NFXAXMOAVPLEBH-UHFFFAOYSA-N |
| PubChem CID | 89396 |
| EC No. | 244-082-8 |
| DTXSID | DTXSID60864963 |
| Lokaler Name | 2-(3,4-Dimethoxyphenyl)-3-methylbutyronitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 256 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 46-49°C |
| Siedepunkt | 160-166 °C(Press: 6 Torr) |
| Dichte | 1.023±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Pale Yellow |
| Hauptanwendungen | pharmaceutical |
| InChI | 1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3 |
| InChIKey | NFXAXMOAVPLEBH-UHFFFAOYSA-N |
| SMILES | N#CC(C(C)C)c1cc(c(cc1)OC)OC |
| CAS Datenbank | 20850-49-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 17-06-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/8257 |
| Hazard Classes and Categories | Acute Tox. 4 (75%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2926907090 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
(Verapamil EP Impurity K)