HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 81033Erstellt: 26. Oktober 2026
4-Benzyloxyphenylessigsure
2-(4-(benzyloxy)phenyl)acetic acid · NISTC6547531 · BUTTPARK 146\04-05 · RARECHEM AL BO 1522 · Atenolol Impurity 14 · tert-Amyl Alcohol LR · Benzyloxyphenylaceticacid · 4-Benzyloxyphenylessigsure
https://huagongshe.com/de/chemical/81033
Identifikatoren & physikalische Daten
| CAS No. | 6547-53-1 |
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| Summenformel | C15H14O3 |
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| Durchschnittliche Molmasse | 242,27 g/mol |
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| Monoisotopische Masse | 242,09429431 g/mol |
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| SMILES | O=C(O)Cc1ccc(OCc2ccccc2)cc1 |
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| InChIKey | XJHGAJLIKDAOPE-UHFFFAOYSA-N |
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| PubChem CID | 81033 |
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| EC No. | 229-463-9 |
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| DTXSID | DTXSID80215791 |
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| Lokaler Name | 4-Benzyloxyphenylessigsure |
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Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
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| Polarare Oberfläche (TPSA) | 46,5 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 5 |
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| Schwere Atome | 18 |
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| Formalladung | 0 |
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| Komplexität | 250 |
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| LogP (Verteilungskoeffizient) | 2.85 |
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| Schmelzpunkt | 119-123 °C (lit.) |
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| Siedepunkt | 418.8±25.0 °C(Predicted) |
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| Dichte | 1.201±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | Crystalline Powder |
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| pKa (Säurekonstante) | 4.44±0.10(Predicted) |
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| Farbe | White |
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| Löslichkeit | 89.9mg/L(25 ºC) |
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| InChI | InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17) |
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| InChIKey | XJHGAJLIKDAOPE-UHFFFAOYSA-N |
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| SMILES | C1(CC(O)=O)=CC=C(OCC2=CC=CC=C2)C=C1 |
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| CAS Datenbank | 6547-53-1(CAS DataBase Reference) |
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| NIST chemische Informationen | 4-Benzyloxyphenyl acetic acid(6547-53-1) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29189900 |
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| R-Sätze (R) | 20/21/22-36/37/38 |
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| Gefahrensymbole | Xi,Xn |
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| hazard_note | Irritant |
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| Sicherheitshinweise (S) | 26-36-24/25 |
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| Lagerklasse | 13 - Non Combustible Solids |
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