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3,4-Dimethoxyphenylacetonitril
Homoveratronitrile · 3,4-dimethoxybenzyl · 3,4-Dimethoxybenzyl cyanide · NSC 6324 · Dobutamine 13 · Veratryl cyanide · HOMOVERATONITRILE · WLN: NC1R CO1 DO1
Identifikatoren & physikalische Daten
| CAS No. | 93-17-4 |
|---|---|
| Summenformel | C10H11NO2 |
| Durchschnittliche Molmasse | 177,2 g/mol |
| Monoisotopische Masse | 177,07897859 g/mol |
| SMILES | COc1ccc(CC#N)cc1OC |
| InChIKey | ASLSUMISAQDOOB-UHFFFAOYSA-N |
| PubChem CID | 66727 |
| EC No. | 202-225-1 |
| DTXSID | DTXSID30239220 |
| Lokaler Name | 3,4-Dimethoxyphenylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 196 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| LogP (Verteilungskoeffizient) | 1.15 |
| Physical Description | Light yellow crystalline solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 54-57 °C(lit.) |
| Siedepunkt | 171-178 °C10 mm Hg(lit.) |
| Dichte | 1.1607 (rough estimate) |
| Brechungsindex | 1.5168 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clearinsoluble |
| Aggregatzustand | Crystals or Crystalline Needles |
| Farbe | yellow |
| BRN | 1956100 |
| InChI | 1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3 |
| InChIKey | ASLSUMISAQDOOB-UHFFFAOYSA-N |
| SMILES | COc1ccc(CC#N)cc1OC |
| LogP (Verteilungskoeffizient) | 0.915 |
| CAS Datenbank | 93-17-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetonitrile, 3,4-dimethoxy-(93-17-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (60%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 245 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 05-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21304 |
| Gefahrenübersicht | Causes somnolence and analgesia in oral lethal-dose studies of mice[RTECS] May cause irritation and cyanosisHarmful by ingestion and skin absorption[Sigma-Aldrich MSDS] See m-Phthalodinitrile and Benzonitrile. |
| Hazard Classes and Categories | Acute Tox. 3 (60%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| RTECS-Nr. | AL9325000 |
| R-Sätze (R) | 22-23/24/25-36/37/38-20/21/22 |
| Gefahrensymbole | Xn,T |
| Sicherheitshinweise (S) | 36/37-45-22-36-26 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
(3,4-Dimethoxyphenyl)acetonitrile has been used in the synthesis of (Z)-3-(benzo[b]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile. It has also been used in the preparation of modified diterpene (±) nimbidiol which relies on a sulfenium ion promoted polyene cyclization.