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4-Phenoxyphenol
POP · Phenol, 4-phenoxy- · PHENOXYPHENOL · P-PHENOXYPHENOL · 4-HYDROXYDIPHENYL ETHER · AKOS BC-0706 · 4-PHENOXYPHENOL · 4-phenoxy-pheno
Identifikatoren & physikalische Daten
| CAS No. | 831-82-3 |
|---|---|
| Summenformel | C12H10O2 |
| Durchschnittliche Molmasse | 186,21 g/mol |
| Monoisotopische Masse | 186,06807956 g/mol |
| SMILES | Oc1ccc(Oc2ccccc2)cc1 |
| InChIKey | ZSBDGXGICLIJGD-UHFFFAOYSA-N |
| PubChem CID | 13254 |
| ChEMBL | CHEMBL224318 |
| ChEBI | CHEBI:39264 |
| EC No. | 212-611-1 |
| DTXSID | DTXSID2022127 |
| Lokaler Name | 4-Phenoxyphenol |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 156 |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 145.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2022127] |
| Schmelzpunkt | 80-84 °C (lit.) |
| Siedepunkt | 177-180°C (11 mmHg) |
| Dichte | 1.1032 (rough estimate) |
| Dampfdruck | 0.01-0.121Pa at 25℃ |
| Brechungsindex | 1.6010 (estimate) |
| Flammpunkt | 177-180°C/9mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | toluene: 0.1 g/mL, clearinsoluble |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 10.07±0.13(Predicted) |
| Farbe | colorless to light brown |
| BRN | 2047182 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| InChI | 1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H |
| InChIKey | ZSBDGXGICLIJGD-UHFFFAOYSA-N |
| SMILES | Oc1ccc(Oc2ccccc2)cc1 |
| LogP (Verteilungskoeffizient) | 3.38-3.4 at 25℃ |
| CAS Datenbank | 831-82-3(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Phenoxyphenol(831-82-3) |
| EPA chemische Informationen | p-Phenoxyphenol (831-82-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (48.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 79 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 29-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27012Phenol, 4-phenoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (48.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29095090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Phenoxyphenol is a porous organic material with dumbbell channels that appear throughout its structure. These channels can also host solvent molecules during crystal growth. 4-Phenoxyphenol is also part of a group of phenolic compounds that have potential apoptotic activity, which can be used in the development of new treatments for cancer therapy.