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Phenylformiat
formic acid phenyl ester · Phenylformiat · PHENYL FORMATE · Formyloxybenzene · phenyl methanoate · Phenoxyformaldehyde · Paroxetine Impurity 44 · METHANOICACID,PHENYLESTER
Identifikatoren & physikalische Daten
| CAS No. | 1864-94-4 |
|---|---|
| Summenformel | C7H6O2 |
| Durchschnittliche Molmasse | 122,12 g/mol |
| Monoisotopische Masse | 122,03677943 g/mol |
| SMILES | O=COc1ccccc1 |
| InChIKey | GEOWCLRLLWTHDN-UHFFFAOYSA-N |
| PubChem CID | 74626 |
| ChEMBL | CHEMBL366050 |
| EC No. | 217-471-5 |
| DTXSID | DTXSID30171898 |
| Lokaler Name | Phenylformiat |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 84,9 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 1.26 |
| Schmelzpunkt | 33-37 °C(Solv: ethanol (64-17-5)) |
| Siedepunkt | 62 °C/1 mmHg (lit.) |
| Dichte | 1.120 g/mL at 20 °C (lit.) |
| Brechungsindex | n20/D 1.511 |
| Flammpunkt | 71°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | liquid |
| Geruch | Pungent, rather sharp, green-herbaceous odor |
| Löslichkeit | Immiscible with water, alcohol, ether and benzene. |
| BRN | 507113 |
| InChI | InChI=1S/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H |
| InChIKey | GEOWCLRLLWTHDN-UHFFFAOYSA-N |
| SMILES | C(OC1=CC=CC=C1)=O |
| CAS Datenbank | 1864-94-4 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (87.2%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29151300 |
| R-Sätze (R) | 22-36/37/38-52/53 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-61 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Phenyl formate is widely used in the palladium-catalyzed carbonylation of aryl, alkenyl and allyl halides. It is also used as a reagent for the formylation of amines.