HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-(Benzyloxy)benzoesure
BRL 14280 · NSC 16633 · AKOS BBB/285 · AKOS BB-8602 · ASISCHEM A95731 · VITAS-BB TBB000342 · ART-CHEM-BB B025595 · RARECHEM AL BO 0684
Identifikatoren & physikalische Daten
| CAS No. | 1486-51-7 |
|---|---|
| Summenformel | C14H12O3 |
| Durchschnittliche Molmasse | 228,24 g/mol |
| Monoisotopische Masse | 228,07864424 g/mol |
| SMILES | O=C(O)c1ccc(OCc2ccccc2)cc1 |
| InChIKey | AQSCHALQLXXKKC-UHFFFAOYSA-N |
| PubChem CID | 73880 |
| ChEMBL | CHEMBL3134411 |
| ChEBI | CHEBI:194624 |
| EC No. | 216-066-0 |
| DTXSID | DTXSID00164030 |
| Lokaler Name | p-(Benzyloxy)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 238 |
| Schmelzpunkt | 189-192 °C(lit.) |
| Siedepunkt | 396.3±17.0 °C(Predicted) |
| Dichte | 1.222 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | very faint turbidity in Pyridine |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.46±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 2111640 |
| InChI | InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) |
| InChIKey | AQSCHALQLXXKKC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1 |
| CAS Datenbank | 1486-51-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (83.3%): 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 48 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 (83.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| R-Sätze (R) | 22-36 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
4-Benzyloxybenzoic acid may be used in the preparation of 1,3-phenylene bis(4-benzyloxybenzoate). It may also be used in the preparation of (-)-(2R,3R)-5,7-bis(benzyloxy)-2-[3,4,5-tris(benzyloxy)-phenyl]chroman-3-yl-(4-benzyloxy)benzoate.