Phenylbenzoat
phenolben · Henyl Benzoate · phenol,benzoate · PHENYL BENZOATE · 2-phenylbenzoate · PhenylBenzoate>Phenylbenzoate,99% · Benzoic acid phenyl · diphenylcarboxylate
Identifikatoren & physikalische Daten
| CAS No. | 93-99-2 |
|---|---|
| Summenformel | C13H10O2 |
| Durchschnittliche Molmasse | 198,22 g/mol |
| Monoisotopische Masse | 198,06807956 g/mol |
| SMILES | O=C(Oc1ccccc1)c1ccccc1 |
| InChIKey | FCJSHPDYVMKCHI-UHFFFAOYSA-N |
| PubChem CID | 7169 |
| ChEMBL | CHEMBL1885870 |
| ChEBI | CHEBI:86919 |
| EC No. | 202-293-2 |
| DTXSID | DTXSID0048210 |
| Lokaler Name | Phenylbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 201 |
| Stoffklassen | Other Classes -> Esters, Other |
| Kosmetika | Preservative |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Duftstoffe | Fragrance substance (Phenyl benzoate) -> IFRA amendment 43 |
| Pestizide | Biocide |
| LogP (Verteilungskoeffizient) | 3.5 |
| Physical Description | Solid with an odor of geraniums[Merck Index] Crystalline powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 68-70 °C (lit.) |
| Siedepunkt | 298-299 °C (lit.) |
| Dichte | 1.235 |
| Brechungsindex | 1.5954 (estimate) |
| Flammpunkt | 298-299°C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | alcohol: freely soluble (hot)Soluble in ethanol, ethyl ether and chloroform. Insoluble in water. |
| Aggregatzustand | Fine Crystalline Powder |
| Farbe | White |
| Geruch | geranium odor |
| Merck | 14,7275 |
| BRN | 1566346 |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong acids, strong bases. |
| Kosmetik-Inhaltsstoffe Funktionen | PRESERVATIVEFRAGRANCE |
| InChI | 1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H |
| InChIKey | FCJSHPDYVMKCHI-UHFFFAOYSA-N |
| SMILES | O=C(Oc1ccccc1)c2ccccc2 |
| LogP (Verteilungskoeffizient) | 3.590 |
| CAS Datenbank | 93-99-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, phenyl ester(93-99-2) |
| EPA chemische Informationen | Benzoic acid, phenyl ester (93-99-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 137 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, phenyl esterBenzoic acid, phenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzoic acid, phenyl ester: Environment tier I assessment |
| Gefahrenübersicht | An irritantToxic by ingestion[Alfa Aesar MSDS] See Phenyl salicylate. See Benzyl benzoate. |
| Hazard Classes and Categories | Acute Tox. 4 (92%)Acute toxicity - category 4 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163100 |
| RTECS-Nr. | DH6299500 |
| R-Sätze (R) | 22-38 |
| Toxizität | LD50 orl-mus: 1225 mg/kg YKKZAJ 89,1179,69 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralSkin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Phenyl Benzoate is a key reagent in the synthesis of soluble polyimides using dianhydride/diamine derivatives.
Herstellung & Synthese
synthetische
A glass tube was charged with benzoic anhydride (1.13 g, 5.00 mmol), diphenyl carbonate (1.07 g, 5.00 mmol), and either Ti(OBu)4 (0.020 g, 0.059 mmol) or Sn(OMe)2Bu2 (0.017 g, 0.059 mmol) as catalyst. The reaction mixture was heated at 300 ℃ for 30 min. After cooling to room temperature, the crude product obtained was dissolved in dichloromethane (10 mL) and the solution was filtered. The solvent was evaporated and the product obtained after column chromatography (silica gel; CH2Cl2/cyclohexane, 4:1) was recrystallized from petroleum ether; yield 95%.