HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,4-(Methylendioxy)phenylacetonitril
2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile · PIPERONYL CYANIDE · 3,4-METHYLENEDIOXYBENZYL CYANIDE · PEPERACETONITRILE · Homopiperonylnitrile · 1,3-BENZODIOXOLE-5-A · Homopiperonylonitrile · 1,3-BENZODIOXOLE-5-ACETONITRILE
Identifikatoren & physikalische Daten
| CAS No. | 4439-02-5 |
|---|---|
| Summenformel | C9H7NO2 |
| Durchschnittliche Molmasse | 161,16 g/mol |
| Monoisotopische Masse | 161,04767846 g/mol |
| SMILES | N#CCc1ccc2c(c1)OCO2 |
| InChIKey | ZQPBOYASBNAXOZ-UHFFFAOYSA-N |
| PubChem CID | 78178 |
| EC No. | 224-655-9 |
| DTXSID | DTXSID50196149 |
| Lokaler Name | 3,4-(Methylendioxy)phenylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 208 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| Physical Description | Faintly beige powder[MSDSonline] |
| Schmelzpunkt | 43-45 °C(lit.) |
| Siedepunkt | 135-140°C 5mm |
| Dichte | 1.270±0.06 g/cm3(Predicted) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow |
| Löslichkeit | Insoluble in water. |
| BRN | 7739 |
| InChI | InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2 |
| InChIKey | ZQPBOYASBNAXOZ-UHFFFAOYSA-N |
| SMILES | O1C2=CC=C(CC#N)C=C2OC1 |
| CAS Datenbank | 4439-02-5(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Methylenedioxyphenylacetonitrile(4439-02-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98%): 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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | May cause irritation[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Acute Tox. 4 (98%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29329990 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36-36/37 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-(Methylenedioxy)phenylacetonitrile was used in synthesis of derrubone. It was used as standard to analyze the seized methamphetamine samples showing unique profiles of stable isotopic compositions by isotope ratio mass spectrometry.