HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzo-1,3-dioxol-5-carbonitril
PIPERONITRILE · AKOS 214-97 · AKOS B004105 · PIPERONYLNITRILE · Compound Fr13734 · PIPERONYLONITRILE · Piperonylonitrile>Piperonylonitrile 97% · Piperonylonitrile,97%
Identifikatoren & physikalische Daten
| CAS No. | 4421-09-4 |
|---|---|
| Summenformel | C8H5NO2 |
| Durchschnittliche Molmasse | 147,13 g/mol |
| Monoisotopische Masse | 147,0320284 g/mol |
| SMILES | N#Cc1ccc2c(c1)OCO2 |
| InChIKey | PKRWWZCDLJSJIF-UHFFFAOYSA-N |
| PubChem CID | 78136 |
| ChEBI | CHEBI:167767 |
| EC No. | 224-590-6 |
| DTXSID | DTXSID80196071 |
| Lokaler Name | Benzo-1,3-dioxol-5-carbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 196 |
| Schmelzpunkt | 91-93 °C (lit.) |
| Siedepunkt | 267.22°C (rough estimate) |
| Dichte | 1.3067 (rough estimate) |
| Brechungsindex | 1.5510 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Dichloromethane, Ethyl Acetate, Methanol |
| Aggregatzustand | Crystalline Powder or Needles |
| Farbe | White to beige |
| BRN | 6224 |
| InChI | InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2 |
| InChIKey | PKRWWZCDLJSJIF-UHFFFAOYSA-N |
| SMILES | O1C2=CC=C(C#N)C=C2OC1 |
| CAS Datenbank | 4421-09-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.9%): 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 47 reports by companies from 4 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 | 3276 |
| Zollcode | 29329990 |
| RTECS-Nr. | TO2645000 |
| R-Sätze (R) | 20/21/22-20/21 |
| Toxizität | mouse,LD50,intravenous,18mg/kg (18mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04711, |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36-23-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Piperonylonitrile has been used to alter the growth of Nif + and Nif - strains of K.pneumoniae.