HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoylacetonitril
3-OXO-3-PHENYLPROPANENITRILE · Cyanoacetophenone · NSC 4713 · AKOS 92208 · AKOS B029579 · AKOS BB-9543 · PHENACYL CYANIDE · enzoylacetonitrile
Identifikatoren & physikalische Daten
| CAS No. | 614-16-4 |
|---|---|
| Summenformel | C9H7NO |
| Durchschnittliche Molmasse | 145,16 g/mol |
| Monoisotopische Masse | 145,05276384 g/mol |
| SMILES | N#CCC(=O)c1ccccc1 |
| InChIKey | ZJRCIQAMTAINCB-UHFFFAOYSA-N |
| PubChem CID | 64799 |
| ChEMBL | CHEMBL3251047 |
| ChEBI | CHEBI:51855 |
| EC No. | 210-369-1 |
| DTXSID | DTXSID7060629 |
| Lokaler Name | Benzoylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 183 |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | 82-83 °C (lit.) |
| Siedepunkt | 160 °C/10 mmHg (lit.) |
| Dichte | 1.1555 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Flammpunkt | 159-160°C/10mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)slightly soluble |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.78±0.10(Predicted) |
| Farbe | Yellow to Dark Beige |
| BRN | 386745 |
| InChI | 1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2 |
| InChIKey | ZJRCIQAMTAINCB-UHFFFAOYSA-N |
| SMILES | O=C(CC#N)c1ccccc1 |
| CAS Datenbank | 614-16-4(CAS DataBase Reference) |
| NIST chemische Informationen | «alpha»-Cyanoacetophenone(614-16-4) |
| EPA chemische Informationen | Benzenepropanenitrile, .beta.-oxo- (614-16-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98%): 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful/Irritant |
| Sicherheitshinweise (S) | 26-36-36/37/39-22 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Benzoylacetonitrile can be used as a building block for the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics