HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Cyanobenzaldehyde
2-FORMYLBENZONITRILE · O-CYANOBENZALDEHYDE · 2-CyanobenzaL · 2-Cyanobenaldehyde · 2-CYANOBENZALDEHYDE · o-formylbenzonitrile · Phthalaldehydonitrile · Alogliptin Impurity 73
Identifikatoren & physikalische Daten
| CAS No. | 7468-67-9 |
|---|---|
| Summenformel | C8H5NO |
| Durchschnittliche Molmasse | 131,13 g/mol |
| Monoisotopische Masse | 131,03711378 g/mol |
| SMILES | N#Cc1ccccc1C=O |
| InChIKey | QVTPWONEVZJCCS-UHFFFAOYSA-N |
| PubChem CID | 101209 |
| ChEMBL | CHEMBL4469993 |
| EC No. | 628-601-9 |
| DTXSID | DTXSID80225653 |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 167 |
| Schmelzpunkt | 103-105 °C (lit.) |
| Siedepunkt | 284.9±23.0 °C(Predicted) |
| Dichte | 1.15±0.1 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | DMSO (Slightly, Sonicated), Chloroform (Slightly) |
| Aggregatzustand | Powder, Crystals and/or Chunks |
| Farbe | White to orange to beige |
| InChI | 1S/C8H5NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,6H |
| InChIKey | QVTPWONEVZJCCS-UHFFFAOYSA-N |
| SMILES | O=Cc1ccccc1C#N |
| CAS Datenbank | 7468-67-9(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Cyanobenzaldehyde(7468-67-9) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| UN-Transportnummer | UN 3439 6.1/PG 3 |
| Zollcode | 29124990 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
2-Cyanobenzaldehyde may be used:in the base-catalyzed one-pot synthesis of 3-substituted isoindolinonesin the synthesis of 3-oxo-2,3-dihydro-1H-isoindoles, via Baylis-Hillman reactionin the synthesis of 3-(N-substituted amino)-1-isoindolenones