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1-Naphthylacetonitril
ANNAFOMINA · 1-NAPHTHALENEACETO · 1-Naphthyl acetonitr · 1-Naphtylacetonitrile · 1-phthyl acetonitrile · LABOTEST-BB LTBB001326 · a-naphthylacetonitrile · 1-NAPHTHYLACETONITRILE
Identifikatoren & physikalische Daten
| CAS No. | 132-75-2 |
|---|---|
| Summenformel | C12H9N |
| Durchschnittliche Molmasse | 167,21 g/mol |
| Monoisotopische Masse | 167,07349929 g/mol |
| SMILES | N#CCc1cccc2ccccc12 |
| InChIKey | OQRMWUNUKVUHQO-UHFFFAOYSA-N |
| PubChem CID | 8596 |
| EC No. | 205-078-1 |
| DTXSID | DTXSID3059630 |
| Lokaler Name | 1-Naphthylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 212 |
| SpringerMaterials Properties | Surface tension |
| Schmelzpunkt | 33-35 °C(lit.) |
| Siedepunkt | 191-194 °C18 mm Hg(lit.) |
| Dichte | 1.1110 (rough estimate) |
| Brechungsindex | n20/D 1.6192(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Dichloromethane (Slightly), Methanol (Slightly) |
| Aggregatzustand | Liquid After Melting |
| Farbe | Clear yellow to brown |
| BRN | 1101012 |
| InChI | InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2 |
| InChIKey | OQRMWUNUKVUHQO-UHFFFAOYSA-N |
| SMILES | C1(CC#N)=C2C(C=CC=C2)=CC=C1 |
| CAS Datenbank | 132-75-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Naphthaleneacetonitrile(132-75-2) |
| EPA chemische Informationen | 1-Naphthaleneacetonitrile (132-75-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4% (2 of 50) of reports.WarningH302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26186 |
| Hazard Classes and Categories | Acute Tox. 4 (92%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| RTECS-Nr. | AM1240000 |
| R-Sätze (R) | 20/21/22-36/37/38-22 |
| Toxizität | mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03835, |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37/39-24/25-37-36 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
2-(Naphthalen-1-yl)acetonitrile is useful for the preparation of tert-Bu benzoates.
Herstellung & Synthese
synthetische
Synthesis of 1-naphthylacetonitrile: 695g of 1-chloromethyl naphthalene, 1500ml of methanol and 475ml of water, 350g of sodium cyanide mixture boiling reflux, stirring the reaction for 2h. 1300ml of methanol was evaporated, cooled, and the reactants were washed with water to neutral to obtain 670-680g of 1-naphthylacetonitrile.