HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Formylbenzonitril
4-FORMYLBENZONITRILE · P-CYANOBENZALDEHYDE · usafkf-1 · USAF KP-1 · USAF kf-1 · WLN: VHR DCN · 4-CyanobenzaL · 4-Cyanbenzaldehyd
Identifikatoren & physikalische Daten
| CAS No. | 105-07-7 |
|---|---|
| Summenformel | C8H5NO |
| Durchschnittliche Molmasse | 131,13 g/mol |
| Monoisotopische Masse | 131,03711378 g/mol |
| SMILES | N#Cc1ccc(C=O)cc1 |
| InChIKey | WZWIQYMTQZCSKI-UHFFFAOYSA-N |
| PubChem CID | 66042 |
| ChEMBL | CHEMBL1922276 |
| ChEBI | CHEBI:156308 |
| EC No. | 203-267-3 |
| DTXSID | DTXSID6059312 |
| Lokaler Name | 4-Formylbenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 159 |
| Schmelzpunkt | 100102°C |
| Siedepunkt | 133°C12mm Hg |
| Dichte | 1.1971 (rough estimate) |
| Brechungsindex | 1.4700 (estimate) |
| Flammpunkt | 133°C/12mm |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to slightly beige |
| Löslichkeit | It is soluble in water, ethanol, ether and chloroform. |
| BRN | 606473 |
| InChI | 1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H |
| InChIKey | WZWIQYMTQZCSKI-UHFFFAOYSA-N |
| SMILES | O=Cc1ccc(cc1)C#N |
| CAS Datenbank | 105-07-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzonitrile, 4-formyl-(105-07-7) |
| EPA chemische Informationen | Benzonitrile, 4-formyl- (105-07-7) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3439 |
| Zollcode | 29269095 |
| RTECS-Nr. | CU5250000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37-36-26 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Cyanobenzaldehyde, is used as an intermediate for organic synthesis.It is also used as an intermediate in the pharmaceutical and research department.